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GaH4Rh

Alexandria ALEX

Alex-ID: agm007615014 · 空间群: P1 (#1)

基础信息

化学式
GaH4Rh
Alex-ID
agm007615014
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
115.23
ų
晶胞参数 a
4.8554
Å
晶胞参数 b
4.3302
Å
晶胞参数 c
5.6408
Å
α 角
89.78
°
β 角
76.37
°
γ 角
91.19
°

组成

元素组成(原子分数)
组成信息
化学式
GaH4Rh
Ga
2.00 · 16.7%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1016
eV/atom
形成能
-0.1264
eV/atom
校正后总能量
-48.1964
eV
原始总能量
-48.1964
eV

电子结构

间接带隙
0.4945
eV
直接带隙
1.5832
eV
费米能级态密度
0.0022
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2258_spg40

分解产物

H2 GaRh

计算时间

2024-03-05 11:50:04.563116

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: agm007615014).

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 agm007615014
data_agm007615014
_cell_length_a     4.85543
_cell_length_b     4.33017
_cell_length_c     5.64077
_cell_angle_alpha  89.78030
_cell_angle_beta   76.37394
_cell_angle_gamma  91.18720
_cell_volume       115.22885
_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
  Ga1 Ga 0.61903 0.27927 0.56734 1.00000
  Ga2 Ga 0.07057 0.79051 0.90798 1.00000
  H1 H 0.23565 0.80701 0.16788 1.00000
  H2 H 0.19926 0.05627 0.43287 1.00000
  H3 H 0.76962 0.26965 0.86996 1.00000
  H4 H 0.19516 0.53587 0.43830 1.00000
  H5 H 0.65141 0.77153 0.61532 1.00000
  H6 H 0.22999 0.34923 0.91722 1.00000
  H7 H 0.76079 0.53975 0.25117 1.00000
  H8 H 0.74806 0.02900 0.25997 1.00000
  Rh1 Rh 0.92552 0.78845 0.38554 1.00000
  Rh2 Rh 0.09494 0.28346 0.68646 1.00000
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