In12S5Cl3
Alexandria ALEXAlex-ID: agm001820175 · 空间群: Ia-3d (#230)
基础信息
化学式
In12S5Cl3
Alex-ID
agm001820175
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,728.15
ų
晶胞参数 a
15.2463
Å
晶胞参数 b
15.2463
Å
晶胞参数 c
15.2463
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
In12S5Cl3
Cl
12.00 · 15.0%
S
20.00 · 25.0%
In
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.2643
eV/atom
形成能
-0.4853
eV/atom
校正后总能量
-269.3643
eV
原始总能量
-256.0951
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0534
eV
费米能级态密度
28.3996
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
InS In InCl
计算时间
2021-07-25 12:45:30.752000
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: agm001820175).
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 agm001820175
data_agm001820175
_cell_length_a 15.24627
_cell_length_b 15.24627
_cell_length_c 15.24627
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2728.15264
_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
Cl1 Cl 0.75000 0.37500 0.12500 1.00000
Cl2 Cl 0.87500 0.75000 0.12500 1.00000
Cl3 Cl 0.37500 0.75000 0.62500 1.00000
Cl4 Cl 0.25000 0.12500 0.37500 1.00000
Cl5 Cl 0.87500 0.12500 0.25000 1.00000
Cl6 Cl 0.37500 0.62500 0.25000 1.00000
Cl7 Cl 0.62500 0.37500 0.75000 1.00000
Cl8 Cl 0.12500 0.87500 0.75000 1.00000
Cl9 Cl 0.75000 0.87500 0.62500 1.00000
Cl10 Cl 0.62500 0.25000 0.37500 1.00000
Cl11 Cl 0.12500 0.25000 0.87500 1.00000
Cl12 Cl 0.25000 0.62500 0.87500 1.00000
S1 S 0.12500 0.37500 0.25000 1.00000
S2 S 0.00000 0.50000 0.00000 1.00000
S3 S 0.00000 0.00000 0.00000 1.00000
S4 S 0.37500 0.25000 0.12500 1.00000
S5 S 0.50000 0.00000 0.50000 1.00000
S6 S 0.50000 0.50000 0.00000 1.00000
S7 S 0.12500 0.75000 0.37500 1.00000
S8 S 0.75000 0.12500 0.87500 1.00000
S9 S 0.75000 0.62500 0.37500 1.00000
S10 S 0.37500 0.12500 0.75000 1.00000
S11 S 0.62500 0.87500 0.25000 1.00000
S12 S 0.50000 0.50000 0.50000 1.00000
S13 S 0.50000 0.00000 0.00000 1.00000
S14 S 0.00000 0.00000 0.50000 1.00000
S15 S 0.25000 0.37500 0.62500 1.00000
S16 S 0.25000 0.87500 0.12500 1.00000
S17 S 0.00000 0.50000 0.50000 1.00000
S18 S 0.87500 0.25000 0.62500 1.00000
S19 S 0.62500 0.75000 0.87500 1.00000
S20 S 0.87500 0.62500 0.75000 1.00000
In1 In 0.72328 0.14040 0.05071 1.00000
In2 In 0.32743 0.55071 0.41031 1.00000
In3 In 0.94929 0.35960 0.27672 1.00000
In4 In 0.55071 0.22328 0.14040 1.00000
In5 In 0.58288 0.72328 0.67257 1.00000
In6 In 0.94929 0.58969 0.17257 1.00000
In7 In 0.32743 0.77672 0.41712 1.00000
In8 In 0.08969 0.91712 0.14040 1.00000
In9 In 0.58969 0.94929 0.67257 1.00000
In10 In 0.72328 0.58288 0.17257 1.00000
In11 In 0.77672 0.44929 0.35960 1.00000
In12 In 0.82743 0.91031 0.05071 1.00000
In13 In 0.14040 0.72328 0.55071 1.00000
In14 In 0.35960 0.41031 0.08288 1.00000
In15 In 0.08288 0.91031 0.35960 1.00000
In16 In 0.41712 0.14040 0.58969 1.00000
In17 In 0.08288 0.17257 0.22328 1.00000
In18 In 0.44929 0.67257 0.08969 1.00000
In19 In 0.82743 0.91712 0.27672 1.00000
In20 In 0.14040 0.41712 0.08969 1.00000
In21 In 0.35960 0.94929 0.77672 1.00000
In22 In 0.58969 0.64040 0.41712 1.00000
In23 In 0.91031 0.82743 0.55071 1.00000
In24 In 0.77672 0.32743 0.91712 1.00000
In25 In 0.41031 0.35960 0.58288 1.00000
In26 In 0.08969 0.17257 0.44929 1.00000
In27 In 0.22328 0.67257 0.08288 1.00000
In28 In 0.17257 0.08288 0.72328 1.00000
In29 In 0.64040 0.05071 0.22328 1.00000
In30 In 0.85960 0.58288 0.91031 1.00000
In31 In 0.55071 0.32743 0.91031 1.00000
In32 In 0.58288 0.85960 0.41031 1.00000
In33 In 0.91712 0.82743 0.77672 1.00000
In34 In 0.91712 0.08969 0.64040 1.00000
In35 In 0.85960 0.27672 0.44929 1.00000
In36 In 0.17257 0.08969 0.94929 1.00000
In37 In 0.64040 0.58969 0.91712 1.00000
In38 In 0.41031 0.05071 0.32743 1.00000
In39 In 0.27672 0.41712 0.82743 1.00000
In40 In 0.22328 0.55071 0.64040 1.00000
In41 In 0.91031 0.08288 0.85960 1.00000
In42 In 0.67257 0.22328 0.58288 1.00000
In43 In 0.44929 0.77672 0.85960 1.00000
In44 In 0.05071 0.41031 0.82743 1.00000
In45 In 0.41712 0.27672 0.32743 1.00000
In46 In 0.05071 0.64040 0.72328 1.00000
In47 In 0.67257 0.44929 0.58969 1.00000
In48 In 0.27672 0.85960 0.94929 1.00000
