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CaPb2F8

Alexandria ALEX

Alex-ID: agm005998255 · 空间群: P-3m1 (#164)

基础信息

化学式
CaPb2F8
Alex-ID
agm005998255
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
204.14
ų
晶胞参数 a
4.5326
Å
晶胞参数 b
7.2120
Å
晶胞参数 c
7.2119
Å
α 角
120.01
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaPb2F8
Pb
2.00 · 18.2%
Ca
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1660
eV/atom
形成能
-2.7995
eV/atom
校正后总能量
-51.5779
eV
原始总能量
-51.5779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
1.2264
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_139_spg164

分解产物

PbF3 CaF2

计算时间

2023-10-14 23:58:08.826627

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: agm005998255).

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 agm005998255
data_agm005998255
_cell_length_a     4.53255
_cell_length_b     7.21197
_cell_length_c     7.21189
_cell_angle_alpha  120.00919
_cell_angle_beta   90.00030
_cell_angle_gamma  90.00242
_cell_volume       204.14378
_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
  Pb1 Pb 0.25420 0.33333 0.66670 1.00000
  Pb2 Pb 0.74580 0.66667 0.33328 1.00000
  Ca1 Ca 0.00000 0.00000 0.99999 1.00000
  F1 F 0.24732 0.66668 0.33323 1.00000
  F2 F 0.75268 0.33332 0.66673 1.00000
  F3 F 0.75082 0.83901 0.15758 1.00000
  F4 F 0.24918 0.15761 0.31862 1.00000
  F5 F 0.24921 0.68141 0.83902 1.00000
  F6 F 0.24918 0.16100 0.84241 1.00000
  F7 F 0.75082 0.84238 0.68137 1.00000
  F8 F 0.75079 0.31859 0.16098 1.00000
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