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Li2LaMoH8

Alexandria ALEX

Alex-ID: agm004912968 · 空间群: P2/m (#10)

基础信息

化学式
Li2LaMoH8
Alex-ID
agm004912968
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
112.61
ų
晶胞参数 a
3.3060
Å
晶胞参数 b
5.2038
Å
晶胞参数 c
6.5550
Å
α 角
88.84
°
β 角
89.44
°
γ 角
87.17
°

组成

元素组成(原子分数)
组成信息
化学式
Li2LaMoH8
Li
2.00 · 16.7%
La
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1751
eV/atom
形成能
-0.2583
eV/atom
校正后总能量
-48.6039
eV
原始总能量
-48.6039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0635
eV
费米能级态密度
2.5625
总磁矩
0.6908
μB

其他信息

原型 ID

ABC2D8_437_spg47

分解产物

LiH9 Mo2H3 Li4MoH8 LaH3

计算时间

2023-01-01 22:27:33.659045

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: agm004912968).

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 agm004912968
data_agm004912968
_cell_length_a     3.30604
_cell_length_b     5.20375
_cell_length_c     6.55503
_cell_angle_alpha  88.84315
_cell_angle_beta   89.44293
_cell_angle_gamma  87.16948
_cell_volume       112.60662
_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
  Li1 Li 0.49391 0.49423 0.76994 1.00000
  Li2 Li 0.50609 0.50577 0.23006 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00998 0.74294 0.19909 1.00000
  H2 H 0.51371 0.80996 0.99766 1.00000
  H3 H 0.98649 0.25603 0.19170 1.00000
  H4 H 0.99002 0.25706 0.80091 1.00000
  H5 H 0.48629 0.19004 0.00234 1.00000
  H6 H 0.01351 0.74397 0.80830 1.00000
  H7 H 0.52709 0.69624 0.50537 1.00000
  H8 H 0.47291 0.30376 0.49463 1.00000
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