SbHSF10
Alexandria ALEXAlex-ID: agm005265869 · 空间群: P2_1/c (#14)
基础信息
化学式
SbHSF10
Alex-ID
agm005265869
元素数
4
位点数
52
空间群
P2_1/c (#14)
晶系
monoclinic
体积
772.03
ų
晶胞参数 a
5.6529
Å
晶胞参数 b
10.4616
Å
晶胞参数 c
13.1516
Å
α 角
90.00
°
β 角
96.97
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
SbHSF10
Sb
4.00 · 7.7%
H
4.00 · 7.7%
S
4.00 · 7.7%
F
40.00 · 76.9%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.3611
eV/atom
校正后总能量
-225.5595
eV
原始总能量
-222.9056
eV
电子结构
间接带隙
4.7494
eV
直接带隙
4.7494
eV
费米能级态密度
0.0000
总磁矩
0.4500
μB
其他信息
原型 ID
ABCD10_22_spg14
分解产物
SbHSF10
计算时间
2024-10-05 19:12:38
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: agm005265869).
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 agm005265869
data_agm005265869
_cell_length_a 5.65291
_cell_length_b 10.46164
_cell_length_c 13.15164
_cell_angle_alpha 90.00000
_cell_angle_beta 96.96756
_cell_angle_gamma 90.00000
_cell_volume 772.02700
_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 0.12468 0.74818 0.98093 1.00000
Sb2 Sb 0.87532 0.24818 0.51907 1.00000
Sb3 Sb 0.87532 0.25182 0.01907 1.00000
Sb4 Sb 0.12468 0.75182 0.48093 1.00000
H1 H 0.21053 0.12707 0.85513 1.00000
H2 H 0.78947 0.62707 0.64487 1.00000
H3 H 0.78947 0.87293 0.14487 1.00000
H4 H 0.21053 0.37293 0.35513 1.00000
S1 S 0.46410 0.48565 0.79149 1.00000
S2 S 0.53590 0.98565 0.70851 1.00000
S3 S 0.53590 0.51435 0.20851 1.00000
S4 S 0.46410 0.01435 0.29149 1.00000
F1 F 0.22485 0.66520 0.11089 1.00000
F2 F 0.77515 0.16520 0.38911 1.00000
F3 F 0.77515 0.33480 0.88911 1.00000
F4 F 0.22485 0.83480 0.61089 1.00000
F5 F 0.02454 0.83219 0.85430 1.00000
F6 F 0.97546 0.33219 0.64570 1.00000
F7 F 0.97546 0.16781 0.14570 1.00000
F8 F 0.02454 0.66781 0.35430 1.00000
F9 F 0.35904 0.87605 0.01586 1.00000
F10 F 0.64096 0.37605 0.48414 1.00000
F11 F 0.64096 0.12395 0.98414 1.00000
F12 F 0.35904 0.62395 0.51586 1.00000
F13 F 0.89092 0.61878 0.94969 1.00000
F14 F 0.10908 0.11878 0.55031 1.00000
F15 F 0.10908 0.38122 0.05031 1.00000
F16 F 0.89092 0.88122 0.44969 1.00000
F17 F 0.35734 0.64698 0.91932 1.00000
F18 F 0.64266 0.14698 0.58068 1.00000
F19 F 0.64266 0.35302 0.08068 1.00000
F20 F 0.35734 0.85302 0.41932 1.00000
F21 F 0.89513 0.84813 0.04678 1.00000
F22 F 0.10487 0.34813 0.45322 1.00000
F23 F 0.10487 0.15187 0.95322 1.00000
F24 F 0.89513 0.65187 0.54678 1.00000
F25 F 0.50835 0.38720 0.70791 1.00000
F26 F 0.49165 0.88720 0.79209 1.00000
F27 F 0.49165 0.61280 0.29209 1.00000
F28 F 0.50835 0.11280 0.20791 1.00000
F29 F 0.28858 0.40199 0.84504 1.00000
F30 F 0.71142 0.90199 0.65496 1.00000
F31 F 0.71142 0.59801 0.15496 1.00000
F32 F 0.28858 0.09801 0.34504 1.00000
F33 F 0.27273 0.56516 0.72491 1.00000
F34 F 0.72727 0.06516 0.77509 1.00000
F35 F 0.72727 0.43484 0.27509 1.00000
F36 F 0.27273 0.93484 0.22491 1.00000
F37 F 0.25999 0.11824 0.78664 1.00000
F38 F 0.74001 0.61824 0.71336 1.00000
F39 F 0.74001 0.88176 0.21336 1.00000
F40 F 0.25999 0.38176 0.28664 1.00000
