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LiPr2Bi

Alexandria ALEX

Alex-ID: agm003636480 · 空间群: Imma (#74)

基础信息

化学式
LiPr2Bi
Alex-ID
agm003636480
元素数
3
位点数
8
空间群
Imma (#74)
晶系
orthorhombic
体积
234.95
ų
晶胞参数 a
7.1028
Å
晶胞参数 b
6.7960
Å
晶胞参数 c
6.7960
Å
α 角
66.59
°
β 角
58.50
°
γ 角
58.50
°

组成

元素组成(原子分数)
组成信息
化学式
LiPr2Bi
Li
2.00 · 25.0%
Pr
4.00 · 50.0%
Bi
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0915
eV/atom
形成能
-0.4477
eV/atom
校正后总能量
-34.3067
eV
原始总能量
-34.3066
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
6.8393
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1259_spg140

分解产物

LiPrBi Pr

计算时间

2022-04-14 14:52:52.120808

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: agm003636480).

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 agm003636480
data_agm003636480
_cell_length_a     7.10275
_cell_length_b     6.79601
_cell_length_c     6.79601
_cell_angle_alpha  66.58696
_cell_angle_beta   58.49537
_cell_angle_gamma  58.49537
_cell_volume       234.95355
_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
  Li1 Li 0.75000 0.20511 0.29489 1.00000
  Li2 Li 0.25000 0.79489 0.70511 1.00000
  Pr1 Pr 0.22602 0.27398 0.77398 1.00000
  Pr2 Pr 0.27398 0.72602 0.22602 1.00000
  Pr3 Pr 0.77398 0.72602 0.22602 1.00000
  Pr4 Pr 0.72602 0.27398 0.77398 1.00000
  Bi1 Bi 0.25000 0.20985 0.29015 1.00000
  Bi2 Bi 0.75000 0.79015 0.70985 1.00000
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