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CeCo2CuH8

Alexandria ALEX

Alex-ID: agm007745854 · 空间群: R-3 (#148)

基础信息

化学式
CeCo2CuH8
Alex-ID
agm007745854
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
99.19
ų
晶胞参数 a
6.5509
Å
晶胞参数 b
6.5509
Å
晶胞参数 c
6.5509
Å
α 角
38.79
°
β 角
38.79
°
γ 角
38.79
°

组成

元素组成(原子分数)
组成信息
化学式
CeCo2CuH8
Ce
1.00 · 8.3%
Co
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1379
eV/atom
形成能
-0.1730
eV/atom
校正后总能量
-52.3355
eV
原始总能量
-52.3355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
9.1845
总磁矩
2.1569
μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

Ce(CoH3)2 Cu CuH4

计算时间

2024-02-09 14:08:10

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: agm007745854).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007745854
data_agm007745854
_cell_length_a     6.55086
_cell_length_b     6.55086
_cell_length_c     6.55086
_cell_angle_alpha  38.79180
_cell_angle_beta   38.79180
_cell_angle_gamma  38.79180
_cell_volume       99.19042
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.33645 0.33645 0.33645 1.00000
  Co2 Co 0.66355 0.66355 0.66355 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16071 0.16071 0.16071 1.00000
  H2 H 0.94844 0.58112 0.31714 1.00000
  H3 H 0.83929 0.83929 0.83929 1.00000
  H4 H 0.31714 0.94844 0.58112 1.00000
  H5 H 0.68286 0.05156 0.41888 1.00000
  H6 H 0.58112 0.31714 0.94844 1.00000
  H7 H 0.41888 0.68286 0.05156 1.00000
  H8 H 0.05156 0.41888 0.68286 1.00000
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