Ce3Cr5H12
Alexandria ALEXAlex-ID: agm001825331 · 空间群: Ia-3d (#230)
基础信息
化学式
Ce3Cr5H12
Alex-ID
agm001825331
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
795.07
ų
晶胞参数 a
10.1082
Å
晶胞参数 b
10.1082
Å
晶胞参数 c
10.1082
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
Ce3Cr5H12
Cr
20.00 · 25.0%
Ce
12.00 · 15.0%
H
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.2714
eV/atom
形成能
-0.1275
eV/atom
校正后总能量
-429.3820
eV
原始总能量
-429.3819
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
72.5904
总磁矩
43.6350
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
CrH CeH3 Cr
计算时间
2022-05-09 08:17:14.484429
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: agm001825331).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm001825331
data_agm001825331
_cell_length_a 10.10823
_cell_length_b 10.10823
_cell_length_c 10.10823
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 795.06594
_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
Cr1 Cr 0.12500 0.37500 0.25000 1.00000
Cr2 Cr 0.00000 0.50000 0.00000 1.00000
Cr3 Cr 0.00000 0.00000 0.00000 1.00000
Cr4 Cr 0.37500 0.25000 0.12500 1.00000
Cr5 Cr 0.50000 0.00000 0.50000 1.00000
Cr6 Cr 0.50000 0.50000 0.00000 1.00000
Cr7 Cr 0.12500 0.75000 0.37500 1.00000
Cr8 Cr 0.75000 0.12500 0.87500 1.00000
Cr9 Cr 0.75000 0.62500 0.37500 1.00000
Cr10 Cr 0.37500 0.12500 0.75000 1.00000
Cr11 Cr 0.62500 0.87500 0.25000 1.00000
Cr12 Cr 0.50000 0.50000 0.50000 1.00000
Cr13 Cr 0.50000 0.00000 0.00000 1.00000
Cr14 Cr 0.00000 0.00000 0.50000 1.00000
Cr15 Cr 0.25000 0.37500 0.62500 1.00000
Cr16 Cr 0.25000 0.87500 0.12500 1.00000
Cr17 Cr 0.00000 0.50000 0.50000 1.00000
Cr18 Cr 0.87500 0.25000 0.62500 1.00000
Cr19 Cr 0.62500 0.75000 0.87500 1.00000
Cr20 Cr 0.87500 0.62500 0.75000 1.00000
Ce1 Ce 0.75000 0.37500 0.12500 1.00000
Ce2 Ce 0.87500 0.75000 0.12500 1.00000
Ce3 Ce 0.37500 0.75000 0.62500 1.00000
Ce4 Ce 0.25000 0.12500 0.37500 1.00000
Ce5 Ce 0.87500 0.12500 0.25000 1.00000
Ce6 Ce 0.37500 0.62500 0.25000 1.00000
Ce7 Ce 0.62500 0.37500 0.75000 1.00000
Ce8 Ce 0.12500 0.87500 0.75000 1.00000
Ce9 Ce 0.75000 0.87500 0.62500 1.00000
Ce10 Ce 0.62500 0.25000 0.37500 1.00000
Ce11 Ce 0.12500 0.25000 0.87500 1.00000
Ce12 Ce 0.25000 0.62500 0.87500 1.00000
H1 H 0.69089 0.10725 0.02327 1.00000
H2 H 0.33239 0.52327 0.41602 1.00000
H3 H 0.97673 0.39275 0.30911 1.00000
H4 H 0.52327 0.19089 0.10725 1.00000
H5 H 0.58363 0.69089 0.66761 1.00000
H6 H 0.97673 0.58398 0.16761 1.00000
H7 H 0.33239 0.80911 0.41637 1.00000
H8 H 0.08398 0.91637 0.10725 1.00000
H9 H 0.58398 0.97673 0.66761 1.00000
H10 H 0.69089 0.58363 0.16761 1.00000
H11 H 0.80911 0.47673 0.39275 1.00000
H12 H 0.83239 0.91602 0.02327 1.00000
H13 H 0.10725 0.69089 0.52327 1.00000
H14 H 0.39275 0.41602 0.08363 1.00000
H15 H 0.08363 0.91602 0.39275 1.00000
H16 H 0.41637 0.10725 0.58398 1.00000
H17 H 0.08363 0.16761 0.19089 1.00000
H18 H 0.47673 0.66761 0.08398 1.00000
H19 H 0.83239 0.91637 0.30911 1.00000
H20 H 0.10725 0.41637 0.08398 1.00000
H21 H 0.39275 0.97673 0.80911 1.00000
H22 H 0.58398 0.60725 0.41637 1.00000
H23 H 0.91602 0.83239 0.52327 1.00000
H24 H 0.80911 0.33239 0.91637 1.00000
H25 H 0.41602 0.39275 0.58363 1.00000
H26 H 0.08398 0.16761 0.47673 1.00000
H27 H 0.19089 0.66761 0.08363 1.00000
H28 H 0.16761 0.08363 0.69089 1.00000
H29 H 0.60725 0.02327 0.19089 1.00000
H30 H 0.89275 0.58363 0.91602 1.00000
H31 H 0.52327 0.33239 0.91602 1.00000
H32 H 0.58363 0.89275 0.41602 1.00000
H33 H 0.91637 0.83239 0.80911 1.00000
H34 H 0.91637 0.08398 0.60725 1.00000
H35 H 0.89275 0.30911 0.47673 1.00000
H36 H 0.16761 0.08398 0.97673 1.00000
H37 H 0.60725 0.58398 0.91637 1.00000
H38 H 0.41602 0.02327 0.33239 1.00000
H39 H 0.30911 0.41637 0.83239 1.00000
H40 H 0.19089 0.52327 0.60725 1.00000
H41 H 0.91602 0.08363 0.89275 1.00000
H42 H 0.66761 0.19089 0.58363 1.00000
H43 H 0.47673 0.80911 0.89275 1.00000
H44 H 0.02327 0.41602 0.83239 1.00000
H45 H 0.41637 0.30911 0.33239 1.00000
H46 H 0.02327 0.60725 0.69089 1.00000
H47 H 0.66761 0.47673 0.58398 1.00000
H48 H 0.30911 0.89275 0.97673 1.00000
