YAlO₃ [Pbnm] / Al₂O₃ [R-3c]

Fit result

Overall status	Success
time	0.28 s
iterations	15
reduced χ²	9.73
Rwp	4.05 %
Rwp, spodi	4.05 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	Al2O3	cell		length_a	Å	4.75637	4.7584	0.0005
2	Al2O3	cell		length_c	Å	12.9813	12.967	0.003	0.1% ↓
3	Al2O3	atom_site	Al1	fract_z		0.334284	0.334	0.004
4	Al2O3	atom_site	Al1	adp_iso	Å²	0.5	-0.4	0.3	174.6% ↓
5	Al2O3	atom_site	O1	fract_x		0.356395	0.313	0.005	12.3% ↓
6	Al2O3	atom_site	O1	adp_iso	Å²	0.5	1.2	0.3	137.8% ↑
7	YAlO3	cell		length_a	Å	5.1729	5.17248	0.00008
8	YAlO3	cell		length_b	Å	5.32719	5.32674	0.00008
9	YAlO3	cell		length_c	Å	7.36146	7.36083	0.00011
10	YAlO3	atom_site	Y	fract_x		0.0121137	0.01244	0.00012	2.7% ↑
11	YAlO3	atom_site	Y	fract_y		0.554047	0.55404	0.00009
12	YAlO3	atom_site	Y	adp_iso	Å²	0.5	0.116	0.009	76.8% ↓
13	YAlO3	atom_site	Al	adp_iso	Å²	0.5	0.122	0.016	75.6% ↓
14	YAlO3	atom_site	O1	fract_x		-0.0839573	-0.08392	0.00015
15	YAlO3	atom_site	O1	fract_y		-0.0218874	-0.02202	0.00013	0.6% ↓
16	YAlO3	atom_site	O1	adp_iso	Å²	0.5	0.066	0.011	86.8% ↓
17	YAlO3	atom_site	O2	fract_x		0.204511	0.20469	0.00010	0.1% ↑
18	YAlO3	atom_site	O2	fract_y		0.295181	0.29483	0.00009	0.1% ↓
19	YAlO3	atom_site	O2	fract_z		0.0444829	0.04428	0.00007	0.5% ↓
20	YAlO3	atom_site	O2	adp_iso	Å²	0.5	0.141	0.008	71.9% ↓
21	spodi	peak		broad_gauss_u	deg²	0.029556	0.0370	0.0011	25.1% ↑
22	spodi	peak		broad_gauss_v	deg²	-0.0446957	-0.042	0.003	5.1% ↑
23	spodi	peak		broad_gauss_w	deg²	0.112002	0.1049	0.0010	6.3% ↓
24	spodi	peak		mixing_eta_0		0.106175	0.125	0.006	17.5% ↑
25	spodi	peak		asym_beba_a0		-0.278002	-0.250	0.018	10.1% ↑
26	spodi	peak		asym_beba_b0		-0.017307	-0.006	0.003	64.8% ↑
27	spodi	peak		asym_beba_a1		0.180251	0.11	0.04	39.5% ↓
28	spodi	peak		asym_beba_b1		-0.0230258	-0.055	0.006	140.3% ↓
29	spodi	instrument		calib_twotheta_offset	deg	0.0107525	0.0044	0.0017	58.8% ↓
30	spodi	linked_structure	YAlO3	scale		31.7197	27.92	0.08	12.0% ↓
31	spodi	linked_structure	Al2O3	scale		0.210474	0.186	0.012	11.5% ↓
32	spodi	background	1	intensity		1.33×10³	1.330×10³	0.060×10³
33	spodi	background	2	intensity		1.82×10³	1.820×10³	0.040×10³
34	spodi	background	3	intensity		2.43×10³	2.430×10³	0.030×10³
35	spodi	background	4	intensity		2.11×10³	2.109×10³	0.018×10³
36	spodi	background	5	intensity		2.03×10³	2.030×10³	0.018×10³	0.2% ↑
37	spodi	background	6	intensity		2.07×10³	2.062×10³	0.017×10³	0.2% ↓
38	spodi	background	7	intensity		2.09×10³	2.106×10³	0.018×10³	0.9% ↑
39	spodi	background	8	intensity		2.02×10³	2.170×10³	0.020×10³	7.5% ↑
40	spodi	background	9	intensity		1.82×10³	2.000×10³	0.030×10³	9.7% ↑
41	spodi	background	10	intensity		1.95×10³	2.000×10³	0.030×10³	2.6% ↑
42	spodi	background	11	intensity		1.99×10³	2.053×10³	0.017×10³	3.0% ↑
43	spodi	background	12	intensity		1.96×10³	1.983×10³	0.018×10³	1.0% ↑
44	spodi	background	13	intensity		2.14×10³	2.150×10³	0.018×10³	0.5% ↑
45	spodi	background	14	intensity		2.26×10³	2.160×10³	0.020×10³	4.1% ↓
46	spodi	background	15	intensity		2.32×10³	2.150×10³	0.030×10³	7.4% ↓
47	spodi	background	16	intensity		2.23×10³	2.080×10³	0.030×10³	7.0% ↓
48	spodi	background	17	intensity		2.04×10³	1.960×10³	0.030×10³	4.0% ↓
49	spodi	background	18	intensity		2.06×10³	2.010×10³	0.030×10³	2.6% ↓
50	spodi	background	19	intensity		2.19×10³	1.980×10³	0.030×10³	9.6% ↓
51	spodi	background	20	intensity		2.91×10³	2.480×10³	0.030×10³	14.7% ↓
52	spodi	background	21	intensity		2.52×10³	2.320×10³	0.030×10³	7.8% ↓
53	spodi	background	22	intensity		3.03×10³	2.680×10³	0.030×10³	11.7% ↓
54	spodi	background	23	intensity		2.83×10³	2.590×10³	0.040×10³	8.4% ↓
55	spodi	background	24	intensity		3.27×10³	2.810×10³	0.040×10³	14.1% ↓
56	spodi	background	25	intensity		3.24×10³	2.760×10³	0.050×10³	14.8% ↓

startthe value before the fit
valuethe fitted value
s.u.its standard uncertainty
changehow far the fit moved it, in % of the start: ↑ up, ↓ down