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BaLi2BiF8

Alexandria ALEX

Alex-ID: agm004882151 · 空间群: C2/m (#12)

基础信息

化学式
BaLi2BiF8
Alex-ID
agm004882151
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
196.09
ų
晶胞参数 a
4.9367
Å
晶胞参数 b
4.9367
Å
晶胞参数 c
8.4453
Å
α 角
87.68
°
β 角
87.68
°
γ 角
72.55
°

组成

元素组成(原子分数)
组成信息
化学式
BaLi2BiF8
Ba
1.00 · 8.3%
Li
2.00 · 16.7%
Bi
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0905
eV/atom
形成能
-3.0642
eV/atom
校正后总能量
-57.7659
eV
原始总能量
-57.7659
eV

电子结构

间接带隙
0.0907
eV
直接带隙
0.1024
eV
费米能级态密度
5.4876
总磁矩
0.9901
μB

其他信息

原型 ID

ABC2D8_408_spg2

分解产物

LiBiF6 Ba4Bi3F17 LiF BaF2

计算时间

2023-01-01 22:26:16.546801

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: agm004882151).

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 agm004882151
data_agm004882151
_cell_length_a     4.93666
_cell_length_b     4.93666
_cell_length_c     8.44526
_cell_angle_alpha  87.68263
_cell_angle_beta   87.68263
_cell_angle_gamma  72.54664
_cell_volume       196.09328
_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 0.50000 1.00000
  Li1 Li 0.61740 0.61740 0.23312 1.00000
  Li2 Li 0.38260 0.38260 0.76688 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77482 0.23481 0.79534 1.00000
  F2 F 0.72972 0.72972 0.02365 1.00000
  F3 F 0.68695 0.68695 0.43316 1.00000
  F4 F 0.31305 0.31305 0.56684 1.00000
  F5 F 0.27028 0.27028 0.97635 1.00000
  F6 F 0.23481 0.77482 0.79534 1.00000
  F7 F 0.76519 0.22518 0.20466 1.00000
  F8 F 0.22518 0.76519 0.20466 1.00000
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