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Li7Ca3Bi4

Alexandria ALEX

Alex-ID: agm005702939 · 空间群: C2/m (#12)

基础信息

化学式
Li7Ca3Bi4
Alex-ID
agm005702939
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
347.55
ų
晶胞参数 a
4.7784
Å
晶胞参数 b
8.8247
Å
晶胞参数 c
8.9305
Å
α 角
80.50
°
β 角
74.48
°
γ 角
74.29
°

组成

元素组成(原子分数)
组成信息
化学式
Li7Ca3Bi4
Li
7.00 · 50.0%
Ca
3.00 · 21.4%
Bi
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-0.6088
eV/atom
校正后总能量
-43.4499
eV
原始总能量
-43.4499
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.0807
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

LiCaBi Li3Bi Li

计算时间

2023-06-29 16:38:34.943231

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: agm005702939).

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 agm005702939
data_agm005702939
_cell_length_a     4.77838
_cell_length_b     8.82467
_cell_length_c     8.93046
_cell_angle_alpha  80.50058
_cell_angle_beta   74.48249
_cell_angle_gamma  74.29170
_cell_volume       347.55303
_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 0.32675 0.83663 0.50986 1.00000
  Li2 Li 0.47108 0.25201 0.80584 1.00000
  Li3 Li 0.83461 0.42989 0.90088 1.00000
  Li4 Li 0.67325 0.16337 0.49014 1.00000
  Li5 Li 0.16539 0.57011 0.09912 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.52892 0.74799 0.19416 1.00000
  Ca1 Ca 0.30785 0.14580 0.23850 1.00000
  Ca2 Ca 0.69215 0.85420 0.76150 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.67795 0.40754 0.23657 1.00000
  Bi2 Bi 0.32205 0.59246 0.76343 1.00000
  Bi3 Bi 0.90425 0.86973 0.32178 1.00000
  Bi4 Bi 0.09575 0.13027 0.67822 1.00000
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