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Ba2Li3UH12

Alexandria ALEX

Alex-ID: agm004501099 · 空间群: R-3m (#166)

基础信息

化学式
Ba2Li3UH12
Alex-ID
agm004501099
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
204.70
ų
晶胞参数 a
6.5335
Å
晶胞参数 b
6.5335
Å
晶胞参数 c
6.5335
Å
α 角
61.70
°
β 角
61.70
°
γ 角
61.70
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Li3UH12
Ba
2.00 · 11.1%
Li
3.00 · 16.7%
U
1.00 · 5.6%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0931
eV/atom
形成能
-0.3817
eV/atom
校正后总能量
-66.6231
eV
原始总能量
-66.6231
eV

电子结构

间接带隙
0.2322
eV
直接带隙
0.2329
eV
费米能级态密度
4.6695
总磁矩
-1.0039
μB

其他信息

原型 ID

AB2C3D12_102_spg166

分解产物

U4H15 LiH9 LiH BaLiH3

计算时间

2022-06-20 02:49:50.004400

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: agm004501099).

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 agm004501099
data_agm004501099
_cell_length_a     6.53351
_cell_length_b     6.53351
_cell_length_c     6.53351
_cell_angle_alpha  61.69548
_cell_angle_beta   61.69548
_cell_angle_gamma  61.69548
_cell_volume       204.70318
_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 0.60814 0.60814 0.60814 1.00000
  Ba2 Ba 0.39186 0.39186 0.39186 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  H1 H 0.23234 0.23234 0.87571 1.00000
  H2 H 0.86745 0.86745 0.39562 1.00000
  H3 H 0.39562 0.86745 0.86745 1.00000
  H4 H 0.87571 0.23234 0.23234 1.00000
  H5 H 0.86745 0.39562 0.86745 1.00000
  H6 H 0.23234 0.87571 0.23234 1.00000
  H7 H 0.76766 0.76766 0.12429 1.00000
  H8 H 0.13255 0.13255 0.60438 1.00000
  H9 H 0.60438 0.13255 0.13255 1.00000
  H10 H 0.12429 0.76766 0.76766 1.00000
  H11 H 0.13255 0.60438 0.13255 1.00000
  H12 H 0.76766 0.12429 0.76766 1.00000
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