SbS7IF6
Alexandria ALEXAlex-ID: agm005271373 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
SbS7IF6
Alex-ID
agm005271373
元素数
4
位点数
60
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
1,499.06
ų
晶胞参数 a
9.5709
Å
晶胞参数 b
12.2888
Å
晶胞参数 c
12.7456
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
SbS7IF6
Sb
4.00 · 6.7%
S
28.00 · 46.7%
I
4.00 · 6.7%
F
24.00 · 40.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.5741
eV/atom
校正后总能量
-266.8002
eV
原始总能量
-248.2233
eV
电子结构
间接带隙
2.0131
eV
直接带隙
2.0131
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC6D7_6_spg19
分解产物
SbS7IF6
计算时间
2023-01-01 22:41:50.169676
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: agm005271373).
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 agm005271373
data_agm005271373
_cell_length_a 9.57086
_cell_length_b 12.28879
_cell_length_c 12.74557
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1499.06181
_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
Sb1 Sb 0.83199 0.34898 0.11106 1.00000
Sb2 Sb 0.33199 0.15102 0.88894 1.00000
Sb3 Sb 0.16801 0.84898 0.38894 1.00000
Sb4 Sb 0.66801 0.65102 0.61106 1.00000
S1 S 0.28083 0.49622 0.45463 1.00000
S2 S 0.70199 0.86615 0.93645 1.00000
S3 S 0.21917 0.50378 0.95463 1.00000
S4 S 0.45680 0.44013 0.32182 1.00000
S5 S 0.04320 0.55987 0.82182 1.00000
S6 S 0.85393 0.12329 0.79049 1.00000
S7 S 0.73533 0.27078 0.50560 1.00000
S8 S 0.35393 0.37671 0.20951 1.00000
S9 S 0.76467 0.72922 0.00560 1.00000
S10 S 0.79801 0.13385 0.43645 1.00000
S11 S 0.95680 0.05987 0.67818 1.00000
S12 S 0.40230 0.18382 0.38767 1.00000
S13 S 0.54320 0.94013 0.17818 1.00000
S14 S 0.14607 0.62329 0.70951 1.00000
S15 S 0.90230 0.31618 0.61233 1.00000
S16 S 0.78083 0.00378 0.54537 1.00000
S17 S 0.64607 0.87671 0.29049 1.00000
S18 S 0.71917 0.99622 0.04537 1.00000
S19 S 0.17720 0.79943 0.74701 1.00000
S20 S 0.59770 0.68382 0.11233 1.00000
S21 S 0.09770 0.81618 0.88767 1.00000
S22 S 0.29801 0.36615 0.56355 1.00000
S23 S 0.26467 0.77078 0.99440 1.00000
S24 S 0.20199 0.63385 0.06355 1.00000
S25 S 0.32280 0.20057 0.24701 1.00000
S26 S 0.23533 0.22922 0.49440 1.00000
S27 S 0.67720 0.70057 0.25299 1.00000
S28 S 0.82280 0.29943 0.75299 1.00000
I1 I 0.07621 0.46944 0.35515 1.00000
I2 I 0.92379 0.96944 0.14485 1.00000
I3 I 0.57621 0.03056 0.64485 1.00000
I4 I 0.42379 0.53056 0.85515 1.00000
F1 F 0.07156 0.95984 0.46822 1.00000
F2 F 0.92844 0.45984 0.03178 1.00000
F3 F 0.32317 0.24358 0.00997 1.00000
F4 F 0.84358 0.44320 0.23432 1.00000
F5 F 0.57156 0.54016 0.53178 1.00000
F6 F 0.65792 0.41549 0.07534 1.00000
F7 F 0.99160 0.78792 0.34919 1.00000
F8 F 0.26310 0.74190 0.30556 1.00000
F9 F 0.50840 0.21208 0.84919 1.00000
F10 F 0.49160 0.71208 0.65081 1.00000
F11 F 0.65642 0.55680 0.73432 1.00000
F12 F 0.82317 0.25642 0.99003 1.00000
F13 F 0.84208 0.58451 0.57534 1.00000
F14 F 0.34358 0.05680 0.76568 1.00000
F15 F 0.42844 0.04016 0.96822 1.00000
F16 F 0.15792 0.08451 0.92466 1.00000
F17 F 0.17683 0.75642 0.50997 1.00000
F18 F 0.76310 0.75810 0.69444 1.00000
F19 F 0.15642 0.94320 0.26568 1.00000
F20 F 0.73690 0.24190 0.19444 1.00000
F21 F 0.23690 0.25810 0.80556 1.00000
F22 F 0.34208 0.91549 0.42466 1.00000
F23 F 0.00840 0.28792 0.15081 1.00000
F24 F 0.67683 0.74358 0.49003 1.00000
