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Cr2GaH7

Alexandria ALEX

Alex-ID: agm006201119 · 空间群: P1 (#1)

基础信息

化学式
Cr2GaH7
Alex-ID
agm006201119
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
79.09
ų
晶胞参数 a
5.0569
Å
晶胞参数 b
4.6414
Å
晶胞参数 c
4.7732
Å
α 角
113.47
°
β 角
55.00
°
γ 角
119.06
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2GaH7
H
7.00 · 70.0%
Ga
1.00 · 10.0%
Cr
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1170
eV/atom
形成能
0.0611
eV/atom
校正后总能量
-44.3432
eV
原始总能量
-44.3432
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
2.4676
总磁矩
3.9191
μB

其他信息

原型 ID

AB2C7_820_spg8

分解产物

GaH9 CrGa4 CrH

计算时间

2023-11-03 09:51:27

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: agm006201119).

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 agm006201119
data_agm006201119
_cell_length_a     5.05688
_cell_length_b     4.64137
_cell_length_c     4.77318
_cell_angle_alpha  113.47160
_cell_angle_beta   55.00300
_cell_angle_gamma  119.06177
_cell_volume       79.09013
_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 0.14938 0.94912 0.28060 1.00000
  H2 H 0.87595 0.73718 0.81123 1.00000
  H3 H 0.42647 0.16792 0.56415 1.00000
  H4 H 0.83613 0.95652 0.28025 1.00000
  H5 H 0.59115 0.00486 0.83431 1.00000
  H6 H 0.33296 0.37602 0.08974 1.00000
  H7 H 0.29869 0.66071 0.56574 1.00000
  Ga1 Ga 0.01802 0.39038 0.95397 1.00000
  Cr1 Cr 0.19675 0.96124 0.91070 1.00000
  Cr2 Cr 0.50688 0.85344 0.17748 1.00000
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