Sn(PO3)3
Alexandria ALEXAlex-ID: agm005232122 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C9_1_spg19
SnP2O7 SnP4O11
2024-10-09 11:32:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232122).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005232122
data_agm005232122
_cell_length_a 8.81338
_cell_length_b 8.92377
_cell_length_c 9.82393
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 772.63784
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn1 Sn 0.64938 0.62477 0.60008 1.00000
Sn2 Sn 0.85062 0.37523 0.10008 1.00000
Sn3 Sn 0.35062 0.12477 0.89992 1.00000
Sn4 Sn 0.14938 0.87523 0.39992 1.00000
P1 P 0.80449 0.67840 0.90232 1.00000
P2 P 0.02630 0.66717 0.67417 1.00000
P3 P 0.20057 0.53876 0.19853 1.00000
P4 P 0.29943 0.46124 0.69853 1.00000
P5 P 0.47370 0.33283 0.17417 1.00000
P6 P 0.69551 0.32160 0.40232 1.00000
P7 P 0.19551 0.17840 0.59768 1.00000
P8 P 0.97370 0.16717 0.82583 1.00000
P9 P 0.79943 0.03876 0.30147 1.00000
P10 P 0.70057 0.96124 0.80147 1.00000
P11 P 0.52630 0.83283 0.32583 1.00000
P12 P 0.30449 0.82160 0.09768 1.00000
O1 O 0.95867 0.71677 0.82011 1.00000
O2 O 0.61723 0.70268 0.38018 1.00000
O3 O 0.84560 0.61725 0.04044 1.00000
O4 O 0.90228 0.60433 0.58493 1.00000
O5 O 0.23635 0.65604 0.07480 1.00000
O6 O 0.40414 0.57952 0.64333 1.00000
O7 O 0.16113 0.62438 0.32566 1.00000
O8 O 0.69837 0.58398 0.81698 1.00000
O9 O 0.13487 0.53417 0.72400 1.00000
O10 O 0.36513 0.46583 0.22400 1.00000
O11 O 0.80163 0.41602 0.31698 1.00000
O12 O 0.33887 0.37562 0.82566 1.00000
O13 O 0.09586 0.42048 0.14333 1.00000
O14 O 0.26365 0.34396 0.57480 1.00000
O15 O 0.59772 0.39567 0.08493 1.00000
O16 O 0.65440 0.38275 0.54044 1.00000
O17 O 0.88277 0.29732 0.88018 1.00000
O18 O 0.54133 0.28323 0.32011 1.00000
O19 O 0.04133 0.21677 0.67989 1.00000
O20 O 0.38277 0.20268 0.11982 1.00000
O21 O 0.15440 0.11725 0.45956 1.00000
O22 O 0.09772 0.10433 0.91507 1.00000
O23 O 0.76365 0.15604 0.42520 1.00000
O24 O 0.59586 0.07952 0.85667 1.00000
O25 O 0.83887 0.12438 0.17434 1.00000
O26 O 0.30163 0.08398 0.68302 1.00000
O27 O 0.86513 0.03417 0.77600 1.00000
O28 O 0.63487 0.96583 0.27600 1.00000
O29 O 0.19837 0.91602 0.18302 1.00000
O30 O 0.66113 0.87562 0.67434 1.00000
O31 O 0.90414 0.92048 0.35667 1.00000
O32 O 0.73635 0.84396 0.92520 1.00000
O33 O 0.40228 0.89567 0.41507 1.00000
O34 O 0.34560 0.88275 0.95956 1.00000
O35 O 0.11723 0.79732 0.61982 1.00000
O36 O 0.45867 0.78323 0.17989 1.00000
