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LaBi(H3Rh)2

Alexandria ALEX

Alex-ID: agm004946752 · 空间群: C2/c (#15)

基础信息

化学式
LaBi(H3Rh)2
Alex-ID
agm004946752
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
227.89
ų
晶胞参数 a
7.2773
Å
晶胞参数 b
7.2773
Å
晶胞参数 c
4.6716
Å
α 角
86.33
°
β 角
86.33
°
γ 角
112.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaBi(H3Rh)2
La
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0852
eV/atom
形成能
-0.3889
eV/atom
校正后总能量
-93.6765
eV
原始总能量
-93.6765
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0770
eV
费米能级态密度
3.7768
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1205_spg15

分解产物

LaH6Rh BiRh

计算时间

2022-07-23 14:23:58.267421

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: agm004946752).

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 agm004946752
data_agm004946752
_cell_length_a     7.27735
_cell_length_b     7.27735
_cell_length_c     4.67156
_cell_angle_alpha  86.33304
_cell_angle_beta   86.33304
_cell_angle_gamma  111.99880
_cell_volume       227.88649
_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
  La1 La 0.16462 0.83538 0.25000 1.00000
  La2 La 0.83538 0.16462 0.75000 1.00000
  Bi1 Bi 0.60938 0.39062 0.25000 1.00000
  Bi2 Bi 0.39062 0.60938 0.75000 1.00000
  H1 H 0.95652 0.30817 0.19708 1.00000
  H2 H 0.69183 0.04348 0.30292 1.00000
  H3 H 0.04348 0.69183 0.80292 1.00000
  H4 H 0.30817 0.95652 0.69708 1.00000
  H5 H 0.14922 0.14560 0.00768 1.00000
  H6 H 0.85440 0.85078 0.49232 1.00000
  H7 H 0.85078 0.85440 0.99232 1.00000
  H8 H 0.14560 0.14922 0.50768 1.00000
  H9 H 0.12931 0.48450 0.45162 1.00000
  H10 H 0.51550 0.87069 0.04838 1.00000
  H11 H 0.87069 0.51550 0.54838 1.00000
  H12 H 0.48450 0.12931 0.95162 1.00000
  Rh1 Rh 0.34195 0.18872 0.73756 1.00000
  Rh2 Rh 0.81128 0.65805 0.76244 1.00000
  Rh3 Rh 0.65805 0.81128 0.26244 1.00000
  Rh4 Rh 0.18872 0.34195 0.23756 1.00000
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