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TmGa2H8Rh

Alexandria ALEX

Alex-ID: agm007227089 · 空间群: P-1 (#2)

基础信息

化学式
TmGa2H8Rh
Alex-ID
agm007227089
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
121.16
ų
晶胞参数 a
4.2119
Å
晶胞参数 b
5.6951
Å
晶胞参数 c
5.8992
Å
α 角
107.93
°
β 角
94.47
°
γ 角
112.60
°

组成

元素组成(原子分数)
组成信息
化学式
TmGa2H8Rh
Tm
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1849
eV/atom
形成能
-0.1924
eV/atom
校正后总能量
-46.1082
eV
原始总能量
-46.1082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3349
eV
费米能级态密度
0.4841
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_41_spg12

分解产物

GaH9 Ga17Rh10 TmH3 H2

计算时间

2025-05-27 07:27:02

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: agm007227089).

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 agm007227089
data_agm007227089
_cell_length_a     4.21194
_cell_length_b     5.69510
_cell_length_c     5.89918
_cell_angle_alpha  107.92512
_cell_angle_beta   94.46596
_cell_angle_gamma  112.59720
_cell_volume       121.16311
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.37191 0.62823 0.69307 1.00000
  Ga2 Ga 0.62809 0.37177 0.30693 1.00000
  H1 H 0.28176 0.95245 0.17477 1.00000
  H2 H 0.28894 0.23707 0.91333 1.00000
  H3 H 0.97548 0.25119 0.23168 1.00000
  H4 H 0.71824 0.04755 0.82523 1.00000
  H5 H 0.71106 0.76293 0.08667 1.00000
  H6 H 0.02452 0.74881 0.76832 1.00000
  H7 H 0.61375 0.20299 0.52875 1.00000
  H8 H 0.38625 0.79701 0.47125 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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