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La(BH4)2

Alexandria ALEX

Alex-ID: agm003524924 · 空间群: C2/m (#12)

基础信息

化学式
La(BH4)2
Alex-ID
agm003524924
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
104.47
ų
晶胞参数 a
4.1447
Å
晶胞参数 b
5.4573
Å
晶胞参数 c
5.4573
Å
α 角
63.73
°
β 角
73.70
°
γ 角
73.70
°

组成

元素组成(原子分数)
组成信息
化学式
La(BH4)2
La
1.00 · 9.1%
B
2.00 · 18.2%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1484
eV/atom
形成能
-0.3116
eV/atom
校正后总能量
-47.6281
eV
原始总能量
-47.6281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0277
eV
费米能级态密度
2.7176
总磁矩
-0.0958
μB

其他信息

原型 ID

AB2C8_668_spg12

分解产物

LaH3 LaB6 La(BH4)3

计算时间

2022-03-15 08:35:30.442779

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: agm003524924).

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 agm003524924
data_agm003524924
_cell_length_a     4.14474
_cell_length_b     5.45728
_cell_length_c     5.45728
_cell_angle_alpha  63.72887
_cell_angle_beta   73.70238
_cell_angle_gamma  73.70238
_cell_volume       104.47134
_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 0.00000 0.00000 1.00000
  B1 B 0.68883 0.76666 0.76666 1.00000
  B2 B 0.31117 0.23334 0.23334 1.00000
  H1 H 0.27076 0.34084 0.99024 1.00000
  H2 H 0.72924 0.00976 0.65916 1.00000
  H3 H 0.39743 0.75802 0.75802 1.00000
  H4 H 0.60257 0.24198 0.24198 1.00000
  H5 H 0.27076 0.99024 0.34084 1.00000
  H6 H 0.72924 0.65916 0.00976 1.00000
  H7 H 0.87568 0.63078 0.63078 1.00000
  H8 H 0.12432 0.36922 0.36922 1.00000
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