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LaH5Ir

Alexandria ALEX

Alex-ID: agm005754629 · 空间群: Immm (#71)

基础信息

化学式
LaH5Ir
Alex-ID
agm005754629
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
135.39
ų
晶胞参数 a
4.6791
Å
晶胞参数 b
4.6791
Å
晶胞参数 c
8.0122
Å
α 角
64.67
°
β 角
64.67
°
γ 角
63.20
°

组成

元素组成(原子分数)
组成信息
化学式
LaH5Ir
La
2.00 · 14.3%
H
10.00 · 71.4%
Ir
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0146
eV/atom
形成能
-0.6100
eV/atom
校正后总能量
-68.5142
eV
原始总能量
-68.5142
eV

电子结构

间接带隙
0.9890
eV
直接带隙
1.0303
eV
费米能级态密度
-0.0276
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_405_spg71

分解产物

LaH3Ir LaH6Ir

计算时间

2023-07-10 00:54:55.987720

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: agm005754629).

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 agm005754629
data_agm005754629
_cell_length_a     4.67910
_cell_length_b     4.67909
_cell_length_c     8.01216
_cell_angle_alpha  64.66843
_cell_angle_beta   64.66843
_cell_angle_gamma  63.20477
_cell_volume       135.39052
_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 0.50001 0.49999 0.75000 1.00000
  La2 La 0.49999 0.50001 0.25000 1.00000
  H1 H 0.41722 0.91690 0.91662 1.00000
  H2 H 0.41719 0.91705 0.41654 1.00000
  H3 H 0.91690 0.41722 0.41662 1.00000
  H4 H 0.00000 1.00000 0.75000 1.00000
  H5 H 0.08295 0.58281 0.08346 1.00000
  H6 H 0.91705 0.41719 0.91654 1.00000
  H7 H 1.00000 0.00000 0.25000 1.00000
  H8 H 0.08310 0.58278 0.58338 1.00000
  H9 H 0.58281 0.08295 0.58346 1.00000
  H10 H 0.58278 0.08310 0.08338 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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