导航

HEAS Data Platform · 材料科学计算数据库

Ga2H7Rh

Alexandria ALEX

Alex-ID: agm006201034 · 空间群: C2/m (#12)

基础信息

化学式
Ga2H7Rh
Alex-ID
agm006201034
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
111.68
ų
晶胞参数 a
5.1021
Å
晶胞参数 b
5.1030
Å
晶胞参数 c
6.2091
Å
α 角
115.24
°
β 角
64.74
°
γ 角
128.32
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2H7Rh
H
7.00 · 70.0%
Rh
1.00 · 10.0%
Ga
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1584
eV/atom
形成能
-0.0084
eV/atom
校正后总能量
-36.1724
eV
原始总能量
-36.1724
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3427
eV
费米能级态密度
0.6936
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_585_spg8

分解产物

GaH9 Ga17Rh10 H2

计算时间

2023-11-18 12:16:40

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: agm006201034).

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 agm006201034
data_agm006201034
_cell_length_a     5.10206
_cell_length_b     5.10305
_cell_length_c     6.20908
_cell_angle_alpha  115.23695
_cell_angle_beta   64.73891
_cell_angle_gamma  128.32233
_cell_volume       111.67931
_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 0.10502 0.66583 0.24343 1.00000
  H2 H 0.84109 0.04656 0.75040 1.00000
  H3 H 0.28415 0.48849 0.75070 1.00000
  H4 H 0.19514 0.13401 0.91923 1.00000
  H5 H 0.47296 0.85523 0.49672 1.00000
  H6 H 0.66318 0.22279 0.24304 1.00000
  H7 H 0.75161 0.57763 0.07428 1.00000
  Rh1 Rh 0.97352 0.35613 0.99688 1.00000
  Ga1 Ga 0.40149 0.92729 0.81025 1.00000
  Ga2 Ga 0.54423 0.78342 0.18322 1.00000
获取直接链接