Rb5Pb3F12

Alexandria ALEX

Alex-ID: agm001818656 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Rb5Pb3F12

Alex-ID

agm001818656

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,773.31

Å³

晶胞参数 a

13.2069

晶胞参数 b

13.2069

晶胞参数 c

13.2069

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Rb5Pb3F12

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.2074

eV/atom

形成能

-2.5933

eV/atom

校正后总能量

-339.5056

原始总能量

-339.5056

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

48.3984

总磁矩

0.2282

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Rb2PbF6 Rb2PbF4 RbPbF3

计算时间

2021-07-23 06:18:01.895877

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: agm001818656).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm001818656
data_agm001818656
_cell_length_a     13.20693
_cell_length_b     13.20693
_cell_length_c     13.20693
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1773.30616
_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 0.75000 0.37500 0.12500 1.00000
  Pb2 Pb 0.87500 0.75000 0.12500 1.00000
  Pb3 Pb 0.37500 0.75000 0.62500 1.00000
  Pb4 Pb 0.25000 0.12500 0.37500 1.00000
  Pb5 Pb 0.87500 0.12500 0.25000 1.00000
  Pb6 Pb 0.37500 0.62500 0.25000 1.00000
  Pb7 Pb 0.62500 0.37500 0.75000 1.00000
  Pb8 Pb 0.12500 0.87500 0.75000 1.00000
  Pb9 Pb 0.75000 0.87500 0.62500 1.00000
  Pb10 Pb 0.62500 0.25000 0.37500 1.00000
  Pb11 Pb 0.12500 0.25000 0.87500 1.00000
  Pb12 Pb 0.25000 0.62500 0.87500 1.00000
  Rb1 Rb 0.12500 0.37500 0.25000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.37500 0.25000 0.12500 1.00000
  Rb5 Rb 0.50000 0.00000 0.50000 1.00000
  Rb6 Rb 0.50000 0.50000 0.00000 1.00000
  Rb7 Rb 0.12500 0.75000 0.37500 1.00000
  Rb8 Rb 0.75000 0.12500 0.87500 1.00000
  Rb9 Rb 0.75000 0.62500 0.37500 1.00000
  Rb10 Rb 0.37500 0.12500 0.75000 1.00000
  Rb11 Rb 0.62500 0.87500 0.25000 1.00000
  Rb12 Rb 0.50000 0.50000 0.50000 1.00000
  Rb13 Rb 0.50000 0.00000 0.00000 1.00000
  Rb14 Rb 0.00000 0.00000 0.50000 1.00000
  Rb15 Rb 0.25000 0.37500 0.62500 1.00000
  Rb16 Rb 0.25000 0.87500 0.12500 1.00000
  Rb17 Rb 0.00000 0.50000 0.50000 1.00000
  Rb18 Rb 0.87500 0.25000 0.62500 1.00000
  Rb19 Rb 0.62500 0.75000 0.87500 1.00000
  Rb20 Rb 0.87500 0.62500 0.75000 1.00000
  F1 F 0.74783 0.13172 0.07559 1.00000
  F2 F 0.32776 0.57559 0.44387 1.00000
  F3 F 0.92441 0.36828 0.25217 1.00000
  F4 F 0.57559 0.24783 0.13172 1.00000
  F5 F 0.61611 0.74783 0.67224 1.00000
  F6 F 0.92441 0.55613 0.17224 1.00000
  F7 F 0.32776 0.75217 0.38389 1.00000
  F8 F 0.05613 0.88389 0.13172 1.00000
  F9 F 0.55613 0.92441 0.67224 1.00000
  F10 F 0.74783 0.61611 0.17224 1.00000
  F11 F 0.75217 0.42441 0.36828 1.00000
  F12 F 0.82776 0.94387 0.07559 1.00000
  F13 F 0.13172 0.74783 0.57559 1.00000
  F14 F 0.36828 0.44387 0.11611 1.00000
  F15 F 0.11611 0.94387 0.36828 1.00000
  F16 F 0.38389 0.13172 0.55613 1.00000
  F17 F 0.11611 0.17224 0.24783 1.00000
  F18 F 0.42441 0.67224 0.05613 1.00000
  F19 F 0.82776 0.88389 0.25217 1.00000
  F20 F 0.13172 0.38389 0.05613 1.00000
  F21 F 0.36828 0.92441 0.75217 1.00000
  F22 F 0.55613 0.63172 0.38389 1.00000
  F23 F 0.94387 0.82776 0.57559 1.00000
  F24 F 0.75217 0.32776 0.88389 1.00000
  F25 F 0.44387 0.36828 0.61611 1.00000
  F26 F 0.05613 0.17224 0.42441 1.00000
  F27 F 0.24783 0.67224 0.11611 1.00000
  F28 F 0.17224 0.11611 0.74783 1.00000
  F29 F 0.63172 0.07559 0.24783 1.00000
  F30 F 0.86828 0.61611 0.94387 1.00000
  F31 F 0.57559 0.32776 0.94387 1.00000
  F32 F 0.61611 0.86828 0.44387 1.00000
  F33 F 0.88389 0.82776 0.75217 1.00000
  F34 F 0.88389 0.05613 0.63172 1.00000
  F35 F 0.86828 0.25217 0.42441 1.00000
  F36 F 0.17224 0.05613 0.92441 1.00000
  F37 F 0.63172 0.55613 0.88389 1.00000
  F38 F 0.44387 0.07559 0.32776 1.00000
  F39 F 0.25217 0.38389 0.82776 1.00000
  F40 F 0.24783 0.57559 0.63172 1.00000
  F41 F 0.94387 0.11611 0.86828 1.00000
  F42 F 0.67224 0.24783 0.61611 1.00000
  F43 F 0.42441 0.75217 0.86828 1.00000
  F44 F 0.07559 0.44387 0.82776 1.00000
  F45 F 0.38389 0.25217 0.32776 1.00000
  F46 F 0.07559 0.63172 0.74783 1.00000
  F47 F 0.67224 0.42441 0.55613 1.00000
  F48 F 0.25217 0.86828 0.92441 1.00000

获取直接链接