In3Cu5I12
Alexandria ALEXAlex-ID: agm001254331 · 空间群: Ia-3d (#230)
基础信息
化学式
In3Cu5I12
Alex-ID
agm001254331
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,756.68
ų
晶胞参数 a
15.2992
Å
晶胞参数 b
15.2992
Å
晶胞参数 c
15.2992
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
In3Cu5I12
In
12.00 · 15.0%
Cu
20.00 · 25.0%
I
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1973
eV/atom
形成能
-0.1480
eV/atom
校正后总能量
-202.6786
eV
原始总能量
-202.6786
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
128.6107
总磁矩
0.0184
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
InCuI4 Cu
计算时间
2021-07-03 09:21:30.152103
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: agm001254331).
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 agm001254331
data_agm001254331
_cell_length_a 15.29923
_cell_length_b 15.29923
_cell_length_c 15.29923
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2756.68492
_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
In1 In 0.75000 0.37500 0.12500 1.00000
In2 In 0.87500 0.75000 0.12500 1.00000
In3 In 0.37500 0.75000 0.62500 1.00000
In4 In 0.25000 0.12500 0.37500 1.00000
In5 In 0.87500 0.12500 0.25000 1.00000
In6 In 0.37500 0.62500 0.25000 1.00000
In7 In 0.62500 0.37500 0.75000 1.00000
In8 In 0.12500 0.87500 0.75000 1.00000
In9 In 0.75000 0.87500 0.62500 1.00000
In10 In 0.62500 0.25000 0.37500 1.00000
In11 In 0.12500 0.25000 0.87500 1.00000
In12 In 0.25000 0.62500 0.87500 1.00000
Cu1 Cu 0.12500 0.37500 0.25000 1.00000
Cu2 Cu 0.00000 0.50000 0.00000 1.00000
Cu3 Cu 0.00000 0.00000 0.00000 1.00000
Cu4 Cu 0.37500 0.25000 0.12500 1.00000
Cu5 Cu 0.50000 0.00000 0.50000 1.00000
Cu6 Cu 0.50000 0.50000 0.00000 1.00000
Cu7 Cu 0.12500 0.75000 0.37500 1.00000
Cu8 Cu 0.75000 0.12500 0.87500 1.00000
Cu9 Cu 0.75000 0.62500 0.37500 1.00000
Cu10 Cu 0.37500 0.12500 0.75000 1.00000
Cu11 Cu 0.62500 0.87500 0.25000 1.00000
Cu12 Cu 0.50000 0.50000 0.50000 1.00000
Cu13 Cu 0.50000 0.00000 0.00000 1.00000
Cu14 Cu 0.00000 0.00000 0.50000 1.00000
Cu15 Cu 0.25000 0.37500 0.62500 1.00000
Cu16 Cu 0.25000 0.87500 0.12500 1.00000
Cu17 Cu 0.00000 0.50000 0.50000 1.00000
Cu18 Cu 0.87500 0.25000 0.62500 1.00000
Cu19 Cu 0.62500 0.75000 0.87500 1.00000
Cu20 Cu 0.87500 0.62500 0.75000 1.00000
I1 I 0.69980 0.11639 0.01935 1.00000
I2 I 0.31955 0.51935 0.40296 1.00000
I3 I 0.98065 0.38361 0.30020 1.00000
I4 I 0.51935 0.19980 0.11639 1.00000
I5 I 0.58342 0.69980 0.68045 1.00000
I6 I 0.98065 0.59704 0.18045 1.00000
I7 I 0.31955 0.80020 0.41658 1.00000
I8 I 0.09704 0.91658 0.11639 1.00000
I9 I 0.59704 0.98065 0.68045 1.00000
I10 I 0.69980 0.58342 0.18045 1.00000
I11 I 0.80020 0.48065 0.38361 1.00000
I12 I 0.81955 0.90296 0.01935 1.00000
I13 I 0.11639 0.69980 0.51935 1.00000
I14 I 0.38361 0.40296 0.08342 1.00000
I15 I 0.08342 0.90296 0.38361 1.00000
I16 I 0.41658 0.11639 0.59704 1.00000
I17 I 0.08342 0.18045 0.19980 1.00000
I18 I 0.48065 0.68045 0.09704 1.00000
I19 I 0.81955 0.91658 0.30020 1.00000
I20 I 0.11639 0.41658 0.09704 1.00000
I21 I 0.38361 0.98065 0.80020 1.00000
I22 I 0.59704 0.61639 0.41658 1.00000
I23 I 0.90296 0.81955 0.51935 1.00000
I24 I 0.80020 0.31955 0.91658 1.00000
I25 I 0.40296 0.38361 0.58342 1.00000
I26 I 0.09704 0.18045 0.48065 1.00000
I27 I 0.19980 0.68045 0.08342 1.00000
I28 I 0.18045 0.08342 0.69980 1.00000
I29 I 0.61639 0.01935 0.19980 1.00000
I30 I 0.88361 0.58342 0.90296 1.00000
I31 I 0.51935 0.31955 0.90296 1.00000
I32 I 0.58342 0.88361 0.40296 1.00000
I33 I 0.91658 0.81955 0.80020 1.00000
I34 I 0.91658 0.09704 0.61639 1.00000
I35 I 0.88361 0.30020 0.48065 1.00000
I36 I 0.18045 0.09704 0.98065 1.00000
I37 I 0.61639 0.59704 0.91658 1.00000
I38 I 0.40296 0.01935 0.31955 1.00000
I39 I 0.30020 0.41658 0.81955 1.00000
I40 I 0.19980 0.51935 0.61639 1.00000
I41 I 0.90296 0.08342 0.88361 1.00000
I42 I 0.68045 0.19980 0.58342 1.00000
I43 I 0.48065 0.80020 0.88361 1.00000
I44 I 0.01935 0.40296 0.81955 1.00000
I45 I 0.41658 0.30020 0.31955 1.00000
I46 I 0.01935 0.61639 0.69980 1.00000
I47 I 0.68045 0.48065 0.59704 1.00000
I48 I 0.30020 0.88361 0.98065 1.00000
