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P6Pb3Xe11F58

Alexandria ALEX

Alex-ID: agm005228769 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
P6Pb3Xe11F58
Alex-ID
agm005228769
元素数
4
位点数
78
空间群
C2/m (#12)
晶系
monoclinic
体积
1,442.44
ų
晶胞参数 a
8.8403
Å
晶胞参数 b
8.8403
Å
晶胞参数 c
19.1745
Å
α 角
79.43
°
β 角
79.43
°
γ 角
83.18
°

组成

元素组成（原子分数）
组成信息
化学式
P6Pb3Xe11F58
P
6.00 · 7.7%
Pb
3.00 · 3.8%
Xe
11.00 · 14.1%
F
58.00 · 74.4%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-2.0372
eV/atom
校正后总能量
-285.2459
eV
原始总能量
-285.2458
eV

电子结构

间接带隙
2.4735
eV
直接带隙
2.4735
eV
费米能级态密度
0.0000
总磁矩
0.6628
μB

其他信息

原型 ID

A3B6C11D58_0_spg12

分解产物

P2Pb(XeF6)3 XeF2

计算时间

2024-10-04 15:36:52

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: agm005228769).

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 agm005228769
data_agm005228769
_cell_length_a     8.84030
_cell_length_b     8.84030
_cell_length_c     19.17455
_cell_angle_alpha  79.42619
_cell_angle_beta   79.42619
_cell_angle_gamma  83.18499
_cell_volume       1442.43881
_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
  P1 P 0.67331 0.67331 0.05751 1.00000
  P2 P 0.14260 0.14260 0.69197 1.00000
  P3 P 0.85740 0.85740 0.30803 1.00000
  P4 P 0.29701 0.29701 0.30047 1.00000
  P5 P 0.70299 0.70299 0.69953 1.00000
  P6 P 0.32669 0.32669 0.94249 1.00000
  Pb1 Pb 0.12328 0.12328 0.14445 1.00000
  Pb2 Pb 0.87672 0.87672 0.85555 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Xe1 Xe 0.34820 0.86278 0.89804 1.00000
  Xe2 Xe 0.50000 0.00000 0.50000 1.00000
  Xe3 Xe 0.36061 0.78902 0.30112 1.00000
  Xe4 Xe 0.21098 0.63939 0.69888 1.00000
  Xe5 Xe 0.13722 0.65180 0.10196 1.00000
  Xe6 Xe 0.86278 0.34820 0.89804 1.00000
  Xe7 Xe 0.00000 0.00000 0.50000 1.00000
  Xe8 Xe 0.63939 0.21098 0.69888 1.00000
  Xe9 Xe 0.78902 0.36061 0.30112 1.00000
  Xe10 Xe 0.65180 0.13722 0.10196 1.00000
  Xe11 Xe 0.00000 0.50000 0.50000 1.00000
  F1 F 0.74847 0.74847 0.28280 1.00000
  F2 F 0.73504 0.13328 0.79152 1.00000
  F3 F 0.88335 0.58474 0.87792 1.00000
  F4 F 0.10817 0.84699 0.92143 1.00000
  F5 F 0.89183 0.15301 0.07857 1.00000
  F6 F 0.74079 0.74079 0.11853 1.00000
  F7 F 0.26496 0.86672 0.20848 1.00000
  F8 F 0.78802 0.78802 0.99416 1.00000
  F9 F 0.71461 0.45797 0.39459 1.00000
  F10 F 0.25153 0.25153 0.71720 1.00000
  F11 F 0.60545 0.60545 0.66171 1.00000
  F12 F 0.76193 0.50634 0.53263 1.00000
  F13 F 0.02945 0.02945 0.67069 1.00000
  F14 F 0.45130 0.25365 0.24466 1.00000
  F15 F 0.54203 0.28539 0.60541 1.00000
  F16 F 0.13835 0.33434 0.35636 1.00000
  F17 F 0.58474 0.88335 0.87792 1.00000
  F18 F 0.97055 0.97055 0.32931 1.00000
  F19 F 0.56459 0.56459 0.11914 1.00000
  F20 F 0.74635 0.54870 0.75534 1.00000
  F21 F 0.46359 0.18528 0.94372 1.00000
  F22 F 0.19526 0.19526 0.26168 1.00000
  F23 F 0.54870 0.74635 0.75534 1.00000
  F24 F 0.23807 0.49366 0.46737 1.00000
  F25 F 0.71895 0.99707 0.30709 1.00000
  F26 F 0.79629 0.79629 0.39315 1.00000
  F27 F 0.43541 0.43541 0.88086 1.00000
  F28 F 0.20371 0.20371 0.60685 1.00000
  F29 F 0.99707 0.71895 0.30709 1.00000
  F30 F 0.11665 0.41526 0.12208 1.00000
  F31 F 0.66566 0.86165 0.64364 1.00000
  F32 F 0.45797 0.71461 0.39459 1.00000
  F33 F 0.33434 0.13835 0.35636 1.00000
  F34 F 0.13328 0.73504 0.79152 1.00000
  F35 F 0.21198 0.21198 0.00584 1.00000
  F36 F 0.53641 0.81472 0.05628 1.00000
  F37 F 0.82347 0.17653 0.50000 1.00000
  F38 F 0.84699 0.10817 0.92143 1.00000
  F39 F 0.25365 0.45130 0.24466 1.00000
  F40 F 0.39455 0.39455 0.33829 1.00000
  F41 F 0.50634 0.76193 0.53263 1.00000
  F42 F 0.38850 0.38850 0.00621 1.00000
  F43 F 0.92294 0.92294 0.22051 1.00000
  F44 F 0.28105 0.00293 0.69291 1.00000
  F45 F 0.41526 0.11665 0.12208 1.00000
  F46 F 0.86165 0.66566 0.64364 1.00000
  F47 F 0.18528 0.46359 0.94372 1.00000
  F48 F 0.25921 0.25921 0.88147 1.00000
  F49 F 0.86672 0.26496 0.20848 1.00000
  F50 F 0.49366 0.23807 0.46737 1.00000
  F51 F 0.28539 0.54203 0.60541 1.00000
  F52 F 0.07706 0.07706 0.77949 1.00000
  F53 F 0.61150 0.61150 0.99379 1.00000
  F54 F 0.15301 0.89183 0.07857 1.00000
  F55 F 0.00293 0.28105 0.69291 1.00000
  F56 F 0.17653 0.82347 0.50000 1.00000
  F57 F 0.80474 0.80474 0.73832 1.00000
  F58 F 0.81472 0.53641 0.05628 1.00000
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