Sn(PO3)4
Alexandria ALEXAlex-ID: agm005243299 · 空间群: Pbcn (#60)
基础信息
化学式
Sn(PO3)4
Alex-ID
agm005243299
元素数
3
位点数
68
空间群
Pbcn (#60)
晶系
orthorhombic
体积
1,021.12
ų
晶胞参数 a
8.1907
Å
晶胞参数 b
9.3780
Å
晶胞参数 c
13.2938
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Sn(PO3)4
Sn
4.00 · 5.9%
P
16.00 · 23.5%
O
48.00 · 70.6%
能量与稳定性
凸包上方能量
0.0055
eV/atom
形成能
-2.4874
eV/atom
校正后总能量
-509.7071
eV
原始总能量
-475.9972
eV
电子结构
间接带隙
3.3846
eV
直接带隙
3.3846
eV
费米能级态密度
0.0000
总磁矩
0.7296
μB
其他信息
原型 ID
AB4C12_10_spg60
分解产物
SnP2O7 P2O5
计算时间
2023-01-01 22:41:50.905678
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243299).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005243299
data_agm005243299
_cell_length_a 8.19066
_cell_length_b 9.37798
_cell_length_c 13.29379
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1021.11982
_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 0.34825 0.75000 0.00000 1.00000
Sn2 Sn 0.65175 0.25000 0.00000 1.00000
Sn3 Sn 0.15175 0.25000 0.50000 1.00000
Sn4 Sn 0.84825 0.75000 0.50000 1.00000
P1 P 0.17761 0.50765 0.15018 1.00000
P2 P 0.82239 0.00765 0.15018 1.00000
P3 P 0.45573 0.02046 0.14833 1.00000
P4 P 0.54427 0.52046 0.14833 1.00000
P5 P 0.04427 0.52046 0.35167 1.00000
P6 P 0.95573 0.02046 0.35167 1.00000
P7 P 0.32239 0.00765 0.34982 1.00000
P8 P 0.67761 0.50765 0.34982 1.00000
P9 P 0.32239 0.49235 0.65018 1.00000
P10 P 0.67761 0.99235 0.65018 1.00000
P11 P 0.04427 0.97954 0.64833 1.00000
P12 P 0.95573 0.47954 0.64833 1.00000
P13 P 0.45573 0.47954 0.85167 1.00000
P14 P 0.54427 0.97954 0.85167 1.00000
P15 P 0.17761 0.99235 0.84982 1.00000
P16 P 0.82239 0.49235 0.84982 1.00000
O1 O 0.18161 0.62828 0.07279 1.00000
O2 O 0.81839 0.12828 0.07279 1.00000
O3 O 0.46254 0.13573 0.06803 1.00000
O4 O 0.53746 0.63573 0.06803 1.00000
O5 O 0.08246 0.37849 0.13209 1.00000
O6 O 0.91754 0.87849 0.13209 1.00000
O7 O 0.35441 0.89096 0.11991 1.00000
O8 O 0.64559 0.39096 0.11991 1.00000
O9 O 0.36718 0.46970 0.17900 1.00000
O10 O 0.63282 0.96970 0.17900 1.00000
O11 O 0.12288 0.58944 0.25448 1.00000
O12 O 0.87712 0.08944 0.25448 1.00000
O13 O 0.37712 0.08944 0.24552 1.00000
O14 O 0.62288 0.58944 0.24552 1.00000
O15 O 0.13282 0.96970 0.32100 1.00000
O16 O 0.86718 0.46970 0.32100 1.00000
O17 O 0.14559 0.39096 0.38009 1.00000
O18 O 0.85441 0.89096 0.38009 1.00000
O19 O 0.41754 0.87849 0.36791 1.00000
O20 O 0.58246 0.37849 0.36791 1.00000
O21 O 0.03746 0.63573 0.43197 1.00000
O22 O 0.96254 0.13573 0.43197 1.00000
O23 O 0.31839 0.12828 0.42721 1.00000
O24 O 0.68161 0.62828 0.42721 1.00000
O25 O 0.31839 0.37172 0.57279 1.00000
O26 O 0.68161 0.87172 0.57279 1.00000
O27 O 0.03746 0.86427 0.56803 1.00000
O28 O 0.96254 0.36427 0.56803 1.00000
O29 O 0.41754 0.62151 0.63209 1.00000
O30 O 0.58246 0.12151 0.63209 1.00000
O31 O 0.14559 0.10904 0.61991 1.00000
O32 O 0.85441 0.60904 0.61991 1.00000
O33 O 0.13282 0.53030 0.67900 1.00000
O34 O 0.86718 0.03030 0.67900 1.00000
O35 O 0.37712 0.41056 0.75448 1.00000
O36 O 0.62288 0.91056 0.75448 1.00000
O37 O 0.12288 0.91056 0.74552 1.00000
O38 O 0.87712 0.41056 0.74552 1.00000
O39 O 0.36718 0.03030 0.82100 1.00000
O40 O 0.63282 0.53030 0.82100 1.00000
O41 O 0.35441 0.60904 0.88009 1.00000
O42 O 0.64559 0.10904 0.88009 1.00000
O43 O 0.08246 0.12151 0.86791 1.00000
O44 O 0.91754 0.62151 0.86791 1.00000
O45 O 0.46254 0.36427 0.93197 1.00000
O46 O 0.53746 0.86427 0.93197 1.00000
O47 O 0.18161 0.87172 0.92721 1.00000
O48 O 0.81839 0.37172 0.92721 1.00000
