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PbAuF4

Alexandria ALEX

Alex-ID: agm005773036 · 空间群: P-1 (#2)

基础信息

化学式
PbAuF4
Alex-ID
agm005773036
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
212.28
ų
晶胞参数 a
6.5180
Å
晶胞参数 b
5.0881
Å
晶胞参数 c
7.7592
Å
α 角
117.54
°
β 角
107.64
°
γ 角
92.46
°

组成

元素组成(原子分数)
组成信息
化学式
PbAuF4
Pb
2.00 · 16.7%
Au
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0363
eV/atom
形成能
-1.9560
eV/atom
校正后总能量
-48.8074
eV
原始总能量
-48.8074
eV

电子结构

间接带隙
0.9465
eV
直接带隙
0.9465
eV
费米能级态密度
-0.0092
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2930_spg2

分解产物

Pb(AuF4)2 Au PbF2

计算时间

2023-07-28 09:17:54.584652

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: agm005773036).

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 agm005773036
data_agm005773036
_cell_length_a     6.51802
_cell_length_b     5.08814
_cell_length_c     7.75921
_cell_angle_alpha  117.54235
_cell_angle_beta   107.64077
_cell_angle_gamma  92.45652
_cell_volume       212.27784
_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 0.34866 0.66164 0.17860 1.00000
  Pb2 Pb 0.65134 0.33836 0.82140 1.00000
  Au1 Au 0.96872 0.21942 0.36142 1.00000
  Au2 Au 0.03128 0.78058 0.63858 1.00000
  F1 F 0.29170 0.90417 0.58731 1.00000
  F2 F 0.93343 0.76129 0.12945 1.00000
  F3 F 0.23697 0.29694 0.30676 1.00000
  F4 F 0.41081 0.65664 0.89742 1.00000
  F5 F 0.70830 0.09583 0.41269 1.00000
  F6 F 0.76303 0.70306 0.69324 1.00000
  F7 F 0.06657 0.23871 0.87055 1.00000
  F8 F 0.58919 0.34336 0.10258 1.00000
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