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Pb2ClF3

Alexandria ALEX

Alex-ID: agm005807352 · 空间群: C2/m (#12)

基础信息

化学式
Pb2ClF3
Alex-ID
agm005807352
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
343.21
ų
晶胞参数 a
4.0253
Å
晶胞参数 b
8.6773
Å
晶胞参数 c
10.2948
Å
α 角
100.81
°
β 角
90.00
°
γ 角
103.41
°

组成

元素组成(原子分数)
组成信息
化学式
Pb2ClF3
Pb
6.00 · 33.3%
Cl
3.00 · 16.7%
F
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.0627
eV/atom
形成能
-2.3624
eV/atom
校正后总能量
-81.3199
eV
原始总能量
-81.3199
eV

电子结构

间接带隙
3.6784
eV
直接带隙
3.6784
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1821_spg12

分解产物

PbClF PbF2

计算时间

2023-08-17 19:49:06.799884

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: agm005807352).

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 agm005807352
data_agm005807352
_cell_length_a     4.02531
_cell_length_b     8.67733
_cell_length_c     10.29478
_cell_angle_alpha  100.81356
_cell_angle_beta   90.00000
_cell_angle_gamma  103.41154
_cell_volume       343.21153
_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 0.19586 0.39172 0.13512 1.00000
  Pb2 Pb 0.80414 0.60828 0.86488 1.00000
  Pb3 Pb 0.47318 0.94635 0.22160 1.00000
  Pb4 Pb 0.52682 0.05365 0.77840 1.00000
  Pb5 Pb 0.35656 0.71312 0.52899 1.00000
  Pb6 Pb 0.64344 0.28688 0.47101 1.00000
  Cl1 Cl 0.16440 0.32880 0.71759 1.00000
  Cl2 Cl 0.83560 0.67120 0.28241 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.03695 0.07390 0.32338 1.00000
  F2 F 0.96305 0.92610 0.67662 1.00000
  F3 F 0.21274 0.42548 0.40372 1.00000
  F4 F 0.78726 0.57452 0.59628 1.00000
  F5 F 0.62084 0.24168 0.22325 1.00000
  F6 F 0.37916 0.75832 0.77675 1.00000
  F7 F 0.50000 0.00000 0.50000 1.00000
  F8 F 0.31618 0.63237 0.01682 1.00000
  F9 F 0.68382 0.36763 0.98318 1.00000
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