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MgCo(H3Os)2

Alexandria ALEX

Alex-ID: agm007704162 · 空间群: C2/c (#15)

基础信息

化学式
MgCo(H3Os)2
Alex-ID
agm007704162
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
158.88
ų
晶胞参数 a
5.7189
Å
晶胞参数 b
5.7189
Å
晶胞参数 c
5.1145
Å
α 角
78.45
°
β 角
78.45
°
γ 角
95.67
°

组成

元素组成(原子分数)
组成信息
化学式
MgCo(H3Os)2
Mg
2.00 · 10.0%
Co
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.3002
eV/atom
形成能
0.0999
eV/atom
校正后总能量
-99.2345
eV
原始总能量
-99.2345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
10.0985
总磁矩
3.5142
μB

其他信息

原型 ID

ABC2D6_262_spg15

分解产物

CoH Mg2H6Os H2 Os

计算时间

2024-03-15 22:03:40.616253

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: agm007704162).

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 agm007704162
data_agm007704162
_cell_length_a     5.71892
_cell_length_b     5.71892
_cell_length_c     5.11447
_cell_angle_alpha  78.44760
_cell_angle_beta   78.44760
_cell_angle_gamma  95.66773
_cell_volume       158.87640
_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 0.80010 0.19990 0.75000 1.00000
  Mg2 Mg 0.19990 0.80010 0.25000 1.00000
  Co1 Co 0.40707 0.59293 0.75000 1.00000
  Co2 Co 0.59293 0.40707 0.25000 1.00000
  H1 H 0.46805 0.87920 0.86270 1.00000
  H2 H 0.12080 0.53195 0.63730 1.00000
  H3 H 0.53195 0.12080 0.13730 1.00000
  H4 H 0.87920 0.46805 0.36270 1.00000
  H5 H 0.21196 0.11974 0.98231 1.00000
  H6 H 0.88026 0.78804 0.51769 1.00000
  H7 H 0.78804 0.88026 0.01769 1.00000
  H8 H 0.11974 0.21196 0.48231 1.00000
  H9 H 0.47671 0.33913 0.62181 1.00000
  H10 H 0.66087 0.52329 0.87819 1.00000
  H11 H 0.52329 0.66087 0.37819 1.00000
  H12 H 0.33913 0.47671 0.12181 1.00000
  Os1 Os 0.04867 0.32170 0.16075 1.00000
  Os2 Os 0.67830 0.95133 0.33925 1.00000
  Os3 Os 0.95133 0.67830 0.83925 1.00000
  Os4 Os 0.32170 0.04867 0.66075 1.00000
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