SXeO3F2
Alexandria ALEXAlex-ID: agm005235665 · 空间群: Pbca (#61)
基础信息
化学式
SXeO3F2
Alex-ID
agm005235665
元素数
4
位点数
56
空间群
Pbca (#61)
晶系
orthorhombic
体积
1,153.92
ų
晶胞参数 a
10.3773
Å
晶胞参数 b
10.5647
Å
晶胞参数 c
10.5253
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
SXeO3F2
S
8.00 · 14.3%
Xe
8.00 · 14.3%
O
24.00 · 42.9%
F
16.00 · 28.6%
能量与稳定性
凸包上方能量
0.1503
eV/atom
形成能
-1.4241
eV/atom
校正后总能量
-254.7586
eV
原始总能量
-232.5960
eV
电子结构
间接带隙
2.4770
eV
直接带隙
2.4770
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D3_236_spg61
分解产物
S(O3F4)2 S(OF)2 SO12 Xe
计算时间
2024-10-07 21:50:56
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: agm005235665).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005235665
data_agm005235665
_cell_length_a 10.37731
_cell_length_b 10.56472
_cell_length_c 10.52531
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1153.92471
_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
S1 S 0.54071 0.22660 0.48849 1.00000
S2 S 0.54071 0.27340 0.98849 1.00000
S3 S 0.95929 0.72660 0.48849 1.00000
S4 S 0.04071 0.22660 0.01151 1.00000
S5 S 0.45929 0.77340 0.51151 1.00000
S6 S 0.45929 0.72660 0.01151 1.00000
S7 S 0.95929 0.77340 0.98849 1.00000
S8 S 0.04071 0.27340 0.51151 1.00000
Xe1 Xe 0.67501 0.05093 0.16527 1.00000
Xe2 Xe 0.82499 0.55093 0.16527 1.00000
Xe3 Xe 0.82499 0.94907 0.66527 1.00000
Xe4 Xe 0.17501 0.44907 0.83473 1.00000
Xe5 Xe 0.32499 0.94907 0.83473 1.00000
Xe6 Xe 0.67501 0.44907 0.66527 1.00000
Xe7 Xe 0.17501 0.05093 0.33473 1.00000
Xe8 Xe 0.32499 0.55093 0.33473 1.00000
O1 O 0.02773 0.13626 0.46568 1.00000
O2 O 0.82966 0.68012 0.48904 1.00000
O3 O 0.32966 0.81988 0.51096 1.00000
O4 O 0.45958 0.21097 0.37938 1.00000
O5 O 0.04042 0.71097 0.37938 1.00000
O6 O 0.47227 0.86374 0.96568 1.00000
O7 O 0.54042 0.78903 0.62062 1.00000
O8 O 0.67034 0.31988 0.98904 1.00000
O9 O 0.95958 0.28903 0.62062 1.00000
O10 O 0.54042 0.71097 0.12062 1.00000
O11 O 0.47227 0.63626 0.46568 1.00000
O12 O 0.04042 0.78903 0.87938 1.00000
O13 O 0.45958 0.28903 0.87938 1.00000
O14 O 0.52773 0.36374 0.53432 1.00000
O15 O 0.95958 0.21097 0.12062 1.00000
O16 O 0.17034 0.31988 0.51096 1.00000
O17 O 0.82966 0.81988 0.98904 1.00000
O18 O 0.02773 0.36374 0.96568 1.00000
O19 O 0.52773 0.13626 0.03432 1.00000
O20 O 0.97227 0.86374 0.53432 1.00000
O21 O 0.32966 0.68012 0.01096 1.00000
O22 O 0.17034 0.18012 0.01096 1.00000
O23 O 0.67034 0.18012 0.48904 1.00000
O24 O 0.97227 0.63626 0.03432 1.00000
F1 F 0.53074 0.65199 0.89901 1.00000
F2 F 0.19403 0.46360 0.21753 1.00000
F3 F 0.46926 0.34801 0.10099 1.00000
F4 F 0.80597 0.96360 0.28247 1.00000
F5 F 0.69403 0.46360 0.28247 1.00000
F6 F 0.19403 0.03640 0.71753 1.00000
F7 F 0.69403 0.03640 0.78247 1.00000
F8 F 0.03074 0.65199 0.60099 1.00000
F9 F 0.96926 0.34801 0.39901 1.00000
F10 F 0.53074 0.84801 0.39901 1.00000
F11 F 0.30597 0.96360 0.21753 1.00000
F12 F 0.80597 0.53640 0.78247 1.00000
F13 F 0.46926 0.15199 0.60099 1.00000
F14 F 0.30597 0.53640 0.71753 1.00000
F15 F 0.03074 0.84801 0.10099 1.00000
F16 F 0.96926 0.15199 0.89901 1.00000
