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Ba(La2H5)2

Alexandria ALEX

Alex-ID: agm006501931 · 空间群: I4/m (#87)

基础信息

化学式
Ba(La2H5)2
Alex-ID
agm006501931
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
236.15
ų
晶胞参数 a
7.0223
Å
晶胞参数 b
7.0223
Å
晶胞参数 c
7.0223
Å
α 角
99.67
°
β 角
99.67
°
γ 角
131.62
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(La2H5)2
Ba
1.00 · 6.7%
La
4.00 · 26.7%
H
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0253
eV/atom
形成能
-0.6751
eV/atom
校正后总能量
-64.1565
eV
原始总能量
-64.1565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
5.8533
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4C10_69_spg87

分解产物

LaH2 BaH2

计算时间

2024-02-26 10:33:50

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: agm006501931).

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 agm006501931
data_agm006501931
_cell_length_a     7.02229
_cell_length_b     7.02229
_cell_length_c     7.02229
_cell_angle_alpha  99.66714
_cell_angle_beta   99.66714
_cell_angle_gamma  131.61728
_cell_volume       236.14878
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  La1 La 0.59823 0.80126 0.39949 1.00000
  La2 La 0.19874 0.59823 0.79698 1.00000
  La3 La 0.80126 0.40177 0.20302 1.00000
  La4 La 0.40177 0.19874 0.60051 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
  H2 H 0.37578 0.05397 0.89389 1.00000
  H3 H 0.94603 0.83991 0.32180 1.00000
  H4 H 0.51811 0.62422 0.67820 1.00000
  H5 H 0.16009 0.48189 0.10611 1.00000
  H6 H 0.62422 0.94603 0.10611 1.00000
  H7 H 0.25000 0.75000 0.50000 1.00000
  H8 H 0.83991 0.51811 0.89389 1.00000
  H9 H 0.48189 0.37578 0.32180 1.00000
  H10 H 0.05397 0.16009 0.67820 1.00000
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