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LaHF

Alexandria ALEX

Alex-ID: agm005658600 · 空间群: R-3m (#166)

基础信息

化学式
LaHF
Alex-ID
agm005658600
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
94.94
ų
晶胞参数 a
4.0128
Å
晶胞参数 b
4.0128
Å
晶胞参数 c
7.1912
Å
α 角
73.80
°
β 角
73.80
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaHF
La
2.00 · 33.3%
H
2.00 · 33.3%
F
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0234
eV/atom
形成能
-2.3489
eV/atom
校正后总能量
-33.2689
eV
原始总能量
-33.2689
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0252
eV
费米能级态密度
1.3572
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_80_spg166

分解产物

La LaH2 LaF3

计算时间

2023-06-17 14:19:22.112210

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: agm005658600).

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 agm005658600
data_agm005658600
_cell_length_a     4.01279
_cell_length_b     4.01279
_cell_length_c     7.19118
_cell_angle_alpha  73.79899
_cell_angle_beta   73.79899
_cell_angle_gamma  60.00004
_cell_volume       94.93551
_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 0.74146 0.74146 0.77563 1.00000
  La2 La 0.25854 0.25854 0.22437 1.00000
  H1 H 0.62359 0.62359 0.12924 1.00000
  H2 H 0.37641 0.37641 0.87076 1.00000
  F1 F 0.12960 0.12960 0.61120 1.00000
  F2 F 0.87040 0.87040 0.38880 1.00000
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