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LaGeH6

Alexandria ALEX

Alex-ID: agm011716632 · 空间群: Pm (#6)

基础信息

化学式
LaGeH6
Alex-ID
agm011716632
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
105.82
ų
晶胞参数 a
3.5839
Å
晶胞参数 b
4.9978
Å
晶胞参数 c
6.0298
Å
α 角
101.55
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaGeH6
La
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2280
eV/atom
形成能
-0.1418
eV/atom
校正后总能量
-30.1176
eV
原始总能量
-30.1176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.2503
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_531_spg2

分解产物

GeH8 LaH3 Ge

计算时间

2025-06-26 20:29:56

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: agm011716632).

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 agm011716632
data_agm011716632
_cell_length_a     3.58393
_cell_length_b     4.99785
_cell_length_c     6.02983
_cell_angle_alpha  101.55069
_cell_angle_beta   90.00828
_cell_angle_gamma  89.99845
_cell_volume       105.81844
_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 0.00000 0.89294 0.91144 1.00000
  Ge1 Ge 0.50003 0.41916 0.02250 1.00000
  H1 H 0.89274 0.03156 0.52344 1.00000
  H2 H 0.10792 0.55330 0.55022 1.00000
  H3 H 0.50003 0.23126 0.21758 1.00000
  H4 H 0.89202 0.55330 0.55020 1.00000
  H5 H 0.10731 0.03155 0.52352 1.00000
  H6 H 0.49995 0.78693 0.70109 1.00000
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