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CoH2Rh

Alexandria ALEX

Alex-ID: agm005665022 · 空间群: Pbcm (#57)

基础信息

化学式
CoH2Rh
Alex-ID
agm005665022
元素数
3
位点数
16
空间群
Pbcm (#57)
晶系
orthorhombic
体积
119.19
ų
晶胞参数 a
4.5064
Å
晶胞参数 b
4.7119
Å
晶胞参数 c
5.6131
Å
α 角
90.00
°
β 角
90.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CoH2Rh
Co
4.00 · 25.0%
H
8.00 · 50.0%
Rh
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0660
eV/atom
形成能
-0.0022
eV/atom
校正后总能量
-83.8547
eV
原始总能量
-83.8547
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
12.5524
总磁矩
7.6751
μB

其他信息

原型 ID

ABC2_8202_spg33

分解产物

H8Rh3 Co Rh

计算时间

2023-07-09 21:30:45.151738

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: agm005665022).

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 agm005665022
data_agm005665022
_cell_length_a     4.50641
_cell_length_b     4.71186
_cell_length_c     5.61305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01651
_cell_angle_gamma  90.00000
_cell_volume       119.18521
_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
  Co1 Co 0.25007 0.41703 0.11228 1.00000
  Co2 Co 0.24993 0.91703 0.88772 1.00000
  Co3 Co 0.75007 0.08297 0.11228 1.00000
  Co4 Co 0.74993 0.58297 0.88772 1.00000
  H1 H 0.49983 0.74990 0.12300 1.00000
  H2 H 0.99983 0.75010 0.12300 1.00000
  H3 H 0.00017 0.25029 0.33889 1.00000
  H4 H 0.00017 0.24990 0.87700 1.00000
  H5 H 0.99983 0.74971 0.66111 1.00000
  H6 H 0.49983 0.75029 0.66111 1.00000
  H7 H 0.50017 0.25010 0.87700 1.00000
  H8 H 0.50017 0.24971 0.33889 1.00000
  Rh1 Rh 0.74999 0.07078 0.63899 1.00000
  Rh2 Rh 0.24999 0.42922 0.63899 1.00000
  Rh3 Rh 0.25001 0.92922 0.36101 1.00000
  Rh4 Rh 0.75001 0.57078 0.36101 1.00000
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