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Ga2CoH7

Alexandria ALEX

Alex-ID: agm006201058 · 空间群: C2/m (#12)

基础信息

化学式
Ga2CoH7
Alex-ID
agm006201058
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
94.46
ų
晶胞参数 a
4.1166
Å
晶胞参数 b
4.1171
Å
晶胞参数 c
6.6868
Å
α 角
113.15
°
β 角
66.78
°
γ 角
107.08
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2CoH7
H
7.00 · 70.0%
Co
1.00 · 10.0%
Ga
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1402
eV/atom
形成能
0.0573
eV/atom
校正后总能量
-35.2872
eV
原始总能量
-35.2872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
2.3304
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

Ga2Co H2

计算时间

2024-01-01 23:38:46

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: agm006201058).

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 agm006201058
data_agm006201058
_cell_length_a     4.11659
_cell_length_b     4.11714
_cell_length_c     6.68676
_cell_angle_alpha  113.14961
_cell_angle_beta   66.77723
_cell_angle_gamma  107.08494
_cell_volume       94.46247
_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
  H1 H 0.08870 0.68117 0.20209 1.00000
  H2 H 0.85577 0.03284 0.79225 1.00000
  H3 H 0.29965 0.47228 0.79196 1.00000
  H4 H 0.16982 0.16096 0.06171 1.00000
  H5 H 0.47151 0.85409 0.49677 1.00000
  H6 H 0.64916 0.23718 0.20103 1.00000
  H7 H 0.77897 0.55274 0.93198 1.00000
  Co1 Co 0.97420 0.35665 0.99684 1.00000
  Ga1 Ga 0.40895 0.91893 0.78283 1.00000
  Ga2 Ga 0.53564 0.79055 0.21072 1.00000
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