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Ba2Li3UF12

Alexandria ALEX

Alex-ID: agm004497828 · 空间群: R-3m (#166)

基础信息

化学式
Ba2Li3UF12
Alex-ID
agm004497828
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
246.88
ų
晶胞参数 a
7.1941
Å
晶胞参数 b
7.1941
Å
晶胞参数 c
7.1941
Å
α 角
57.30
°
β 角
57.30
°
γ 角
57.30
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Li3UF12
Ba
2.00 · 11.1%
Li
3.00 · 16.7%
U
1.00 · 5.6%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1788
eV/atom
形成能
-3.6056
eV/atom
校正后总能量
-102.8233
eV
原始总能量
-102.8233
eV

电子结构

间接带隙
0.4493
eV
直接带隙
0.4515
eV
费米能级态密度
0.7966
总磁矩
1.0017
μB

其他信息

原型 ID

AB2C3D12_98_spg166

分解产物

LiUF6 LiF BaF2

计算时间

2022-06-20 04:39:28.208838

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: agm004497828).

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 agm004497828
data_agm004497828
_cell_length_a     7.19411
_cell_length_b     7.19411
_cell_length_c     7.19411
_cell_angle_alpha  57.29535
_cell_angle_beta   57.29535
_cell_angle_gamma  57.29535
_cell_volume       246.88451
_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 0.59942 0.59942 0.59942 1.00000
  Ba2 Ba 0.40058 0.40058 0.40058 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
  F1 F 0.25930 0.25930 0.86078 1.00000
  F2 F 0.85716 0.85716 0.39219 1.00000
  F3 F 0.39219 0.85716 0.85716 1.00000
  F4 F 0.86078 0.25930 0.25930 1.00000
  F5 F 0.85716 0.39219 0.85716 1.00000
  F6 F 0.25930 0.86078 0.25930 1.00000
  F7 F 0.74070 0.74070 0.13922 1.00000
  F8 F 0.14284 0.14284 0.60781 1.00000
  F9 F 0.60781 0.14284 0.14284 1.00000
  F10 F 0.13922 0.74070 0.74070 1.00000
  F11 F 0.14284 0.60781 0.14284 1.00000
  F12 F 0.74070 0.13922 0.74070 1.00000
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