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BiPbF7

Alexandria ALEX

Alex-ID: agm024114463 · 空间群: P-1 (#2)

基础信息

化学式
BiPbF7
Alex-ID
agm024114463
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
344.52
ų
晶胞参数 a
6.0072
Å
晶胞参数 b
6.5794
Å
晶胞参数 c
8.9242
Å
α 角
101.13
°
β 角
95.26
°
γ 角
90.38
°

组成

元素组成(原子分数)
组成信息
化学式
BiPbF7
Bi
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0590
eV/atom
形成能
-2.4212
eV/atom
校正后总能量
-78.6477
eV
原始总能量
-78.6477
eV

电子结构

间接带隙
0.6861
eV
直接带隙
0.9301
eV
费米能级态密度
-0.1147
总磁矩
0.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

BiPb2F11 BiF3

计算时间

2025-02-02 02:07:07

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: agm024114463).

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 agm024114463
data_agm024114463
_cell_length_a     6.00722
_cell_length_b     6.57942
_cell_length_c     8.92418
_cell_angle_alpha  101.12669
_cell_angle_beta   95.25970
_cell_angle_gamma  90.38437
_cell_volume       344.52429
_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
  Bi1 Bi 0.22902 0.19341 0.28164 1.00000
  Bi2 Bi 0.77098 0.80659 0.71836 1.00000
  Pb1 Pb 0.67885 0.65270 0.16809 1.00000
  Pb2 Pb 0.32115 0.34730 0.83191 1.00000
  F1 F 0.67618 0.38236 0.95971 1.00000
  F2 F 0.32382 0.61764 0.04029 1.00000
  F3 F 0.98970 0.96051 0.24906 1.00000
  F4 F 0.01030 0.03949 0.75094 1.00000
  F5 F 0.47691 0.98025 0.29771 1.00000
  F6 F 0.52309 0.01975 0.70229 1.00000
  F7 F 0.21115 0.24819 0.51409 1.00000
  F8 F 0.78885 0.75181 0.48591 1.00000
  F9 F 0.47905 0.42150 0.31098 1.00000
  F10 F 0.52095 0.57850 0.68902 1.00000
  F11 F 0.99106 0.41252 0.25717 1.00000
  F12 F 0.00894 0.58748 0.74283 1.00000
  F13 F 0.25812 0.14974 0.04762 1.00000
  F14 F 0.74188 0.85026 0.95238 1.00000
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