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LiCa4F8

Alexandria ALEX

Alex-ID: agm097520237 · 空间群: C2/m (#12)

基础信息

化学式
LiCa4F8
Alex-ID
agm097520237
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
188.27
ų
晶胞参数 a
6.4218
Å
晶胞参数 b
6.4218
Å
晶胞参数 c
4.8793
Å
α 角
90.36
°
β 角
89.64
°
γ 角
110.66
°

组成

元素组成(原子分数)
组成信息
化学式
LiCa4F8
Li
1.00 · 7.7%
Ca
4.00 · 30.8%
F
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1279
eV/atom
形成能
-3.7902
eV/atom
校正后总能量
-70.5587
eV
原始总能量
-70.5587
eV

电子结构

间接带隙
0.0856
eV
直接带隙
0.8553
eV
费米能级态密度
1.7851
总磁矩
0.9909
μB

其他信息

原型 ID

AB4C8_240_spg12

分解产物

Li2Ca CaF2 LiF

计算时间

2025-06-16 14:29:15

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: agm097520237).

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 agm097520237
data_agm097520237
_cell_length_a     6.42177
_cell_length_b     6.42177
_cell_length_c     4.87928
_cell_angle_alpha  90.35514
_cell_angle_beta   89.64486
_cell_angle_gamma  110.66315
_cell_volume       188.26788
_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 0.22890 0.77110 0.49928 1.00000
  Ca1 Ca 0.94146 0.05854 0.45945 1.00000
  Ca2 Ca 0.51639 0.48361 0.53917 1.00000
  Ca3 Ca 0.48663 0.02882 0.99934 1.00000
  Ca4 Ca 0.97118 0.51337 0.99934 1.00000
  F1 F 0.89010 0.70420 0.63735 1.00000
  F2 F 0.29580 0.10990 0.63735 1.00000
  F3 F 0.32869 0.67131 0.81914 1.00000
  F4 F 0.86985 0.13015 0.95139 1.00000
  F5 F 0.12908 0.87092 0.17935 1.00000
  F6 F 0.58789 0.41211 0.04609 1.00000
  F7 F 0.56787 0.83783 0.36103 1.00000
  F8 F 0.16217 0.43213 0.36103 1.00000
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