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Mg3Co3H4

Alexandria ALEX

Alex-ID: agm006362802 · 空间群: C2/m (#12)

基础信息

化学式
Mg3Co3H4
Alex-ID
agm006362802
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
97.31
ų
晶胞参数 a
5.0096
Å
晶胞参数 b
5.0096
Å
晶胞参数 c
5.2298
Å
α 角
61.34
°
β 角
61.34
°
γ 角
64.04
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3Co3H4
Mg
3.00 · 30.0%
Co
3.00 · 30.0%
H
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1403
eV/atom
形成能
-0.0901
eV/atom
校正后总能量
-40.0146
eV
原始总能量
-40.0146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
5.2793
总磁矩
0.4599
μB

其他信息

原型 ID

A3B3C4_40_spg5

分解产物

MgCo2 Mg2CoH5 Mg

计算时间

2024-02-24 11:08:13

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: agm006362802).

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 agm006362802
data_agm006362802
_cell_length_a     5.00959
_cell_length_b     5.00959
_cell_length_c     5.22984
_cell_angle_alpha  61.34163
_cell_angle_beta   61.34163
_cell_angle_gamma  64.03827
_cell_volume       97.31218
_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
  Mg1 Mg 0.39524 0.39524 0.33756 1.00000
  Mg2 Mg 0.60476 0.60476 0.66244 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  H1 H 0.95294 0.38113 0.35978 1.00000
  H2 H 0.04706 0.61887 0.64022 1.00000
  H3 H 0.38113 0.95294 0.35978 1.00000
  H4 H 0.61887 0.04706 0.64022 1.00000
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