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Ce2FeH6Os

Alexandria ALEX

Alex-ID: agm007490188 · 空间群: Fm-3m (#225)

基础信息

化学式
Ce2FeH6Os
Alex-ID
agm007490188
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
100.17
ų
晶胞参数 a
5.2090
Å
晶胞参数 b
5.2090
Å
晶胞参数 c
5.2187
Å
α 角
60.04
°
β 角
60.04
°
γ 角
59.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2FeH6Os
Ce
2.00 · 20.0%
Fe
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1309
eV/atom
形成能
-0.3601
eV/atom
校正后总能量
-54.5994
eV
原始总能量
-54.5994
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
9.4925
总磁矩
-0.2086
μB

其他信息

原型 ID

ABC2D6_369_spg155

分解产物

CeH3 Os Fe

计算时间

2024-03-05 14:45:25.477083

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: agm007490188).

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 agm007490188
data_agm007490188
_cell_length_a     5.20895
_cell_length_b     5.20895
_cell_length_c     5.21867
_cell_angle_alpha  60.04231
_cell_angle_beta   60.04231
_cell_angle_gamma  59.97269
_cell_volume       100.16885
_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 0.75011 0.75011 0.24973 1.00000
  Ce2 Ce 0.24989 0.24989 0.75027 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  H1 H 0.24704 0.24704 0.25306 1.00000
  H2 H 0.75296 0.75296 0.74694 1.00000
  H3 H 0.75235 0.24699 0.25359 1.00000
  H4 H 0.75301 0.24765 0.74641 1.00000
  H5 H 0.24699 0.75235 0.25359 1.00000
  H6 H 0.24765 0.75301 0.74641 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
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