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GaCo2H7

Alexandria ALEX

Alex-ID: agm006201056 · 空间群: P1 (#1)

基础信息

化学式
GaCo2H7
Alex-ID
agm006201056
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
62.81
ų
晶胞参数 a
4.3234
Å
晶胞参数 b
5.0509
Å
晶胞参数 c
4.2979
Å
α 角
123.98
°
β 角
74.23
°
γ 角
125.92
°

组成

元素组成(原子分数)
组成信息
化学式
GaCo2H7
H
7.00 · 70.0%
Co
2.00 · 20.0%
Ga
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0318
eV/atom
形成能
-0.0306
eV/atom
校正后总能量
-40.2614
eV
原始总能量
-40.2614
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4466
eV
费米能级态密度
0.6504
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_895_spg1

分解产物

H2 CoH GaCo

计算时间

2023-11-02 17:36:09

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: agm006201056).

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 agm006201056
data_agm006201056
_cell_length_a     4.32338
_cell_length_b     5.05092
_cell_length_c     4.29785
_cell_angle_alpha  123.97635
_cell_angle_beta   74.23287
_cell_angle_gamma  125.92216
_cell_volume       62.80631
_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 0.29164 0.75431 0.87231 1.00000
  H2 H 0.90023 0.81194 0.78187 1.00000
  H3 H 0.53881 0.44104 0.79377 1.00000
  H4 H 0.07490 0.15332 0.27162 1.00000
  H5 H 0.28473 0.84776 0.45451 1.00000
  H6 H 0.62848 0.23896 0.22518 1.00000
  H7 H 0.58322 0.58117 0.24960 1.00000
  Co1 Co 0.35646 0.12913 0.91792 1.00000
  Co2 Co 0.60402 0.85653 0.14020 1.00000
  Ga1 Ga 0.96991 0.24321 0.76119 1.00000
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