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Co2MoH

Alexandria ALEX

Alex-ID: agm005806530 · 空间群: Cccm (#66)

基础信息

化学式
Co2MoH
Alex-ID
agm005806530
元素数
3
位点数
8
空间群
Cccm (#66)
晶系
orthorhombic
体积
77.49
ų
晶胞参数 a
4.4314
Å
晶胞参数 b
4.4194
Å
晶胞参数 c
4.5351
Å
α 角
90.00
°
β 角
119.25
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Co2MoH
Co
4.00 · 50.0%
Mo
2.00 · 25.0%
H
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1400
eV/atom
形成能
0.0882
eV/atom
校正后总能量
-55.9316
eV
原始总能量
-55.9316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
7.4191
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1026_spg63

分解产物

Co3H2 Co3Mo MoH

计算时间

2023-07-10 18:51:44.461306

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: agm005806530).

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 agm005806530
data_agm005806530
_cell_length_a     4.43140
_cell_length_b     4.41936
_cell_length_c     4.53509
_cell_angle_alpha  90.00156
_cell_angle_beta   119.24501
_cell_angle_gamma  89.99838
_cell_volume       77.49445
_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 0.17990 0.12124 0.62659 1.00000
  Co2 Co 0.00674 0.62126 0.28062 1.00000
  Co3 Co 0.71907 0.62126 0.62654 1.00000
  Co4 Co 0.54633 0.12127 0.28069 1.00000
  Mo1 Mo 0.86307 0.12126 0.95362 1.00000
  Mo2 Mo 0.36297 0.62126 0.95360 1.00000
  H1 H 0.36303 0.87121 0.45352 1.00000
  H2 H 0.36297 0.37122 0.45358 1.00000
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