Cs3RbTe3Pb

Alexandria ALEX

Alex-ID: agm080704899 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

Cs3RbTe3Pb

Alex-ID

agm080704899

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

1,787.83

Å³

晶胞参数 a

12.1272

晶胞参数 b

12.1374

晶胞参数 c

12.1463

α 角

90.01

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs3RbTe3Pb

12.00 · 37.5%

4.00 · 12.5%

12.00 · 37.5%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.0494

eV/atom

形成能

-0.8446

eV/atom

校正后总能量

-93.7076

原始总能量

-93.7076

电子结构

间接带隙

1.8608

直接带隙

1.8814

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D3_131_spg198

分解产物

Rb6Te4Pb Cs2Te2Pb Cs2Te

计算时间

2025-02-26 02:45:09

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: agm080704899).

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 agm080704899
data_agm080704899
_cell_length_a     12.12719
_cell_length_b     12.13738
_cell_length_c     12.14625
_cell_angle_alpha  90.01231
_cell_angle_beta   90.00298
_cell_angle_gamma  89.99782
_cell_volume       1787.83449
_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
  Cs1 Cs 0.64477 0.69871 0.03028 1.00000
  Cs2 Cs 0.35607 0.80207 0.52991 1.00000
  Cs3 Cs 0.14458 0.30137 0.46992 1.00000
  Cs4 Cs 0.85600 0.19800 0.96991 1.00000
  Cs5 Cs 0.69864 0.03083 0.64445 1.00000
  Cs6 Cs 0.80150 0.53032 0.35573 1.00000
  Cs7 Cs 0.30154 0.46957 0.14454 1.00000
  Cs8 Cs 0.19872 0.96894 0.85521 1.00000
  Cs9 Cs 0.03031 0.64472 0.69916 1.00000
  Cs10 Cs 0.53015 0.35560 0.80110 1.00000
  Cs11 Cs 0.46910 0.14554 0.30054 1.00000
  Cs12 Cs 0.96929 0.85473 0.19920 1.00000
  Rb1 Rb 0.63849 0.63841 0.63877 1.00000
  Rb2 Rb 0.36159 0.86172 0.13858 1.00000
  Rb3 Rb 0.13848 0.36157 0.86127 1.00000
  Rb4 Rb 0.86151 0.13836 0.36133 1.00000
  Te1 Te 0.67714 0.98711 0.14086 1.00000
  Te2 Te 0.32240 0.51386 0.64060 1.00000
  Te3 Te 0.17723 0.01310 0.35906 1.00000
  Te4 Te 0.82266 0.48624 0.85945 1.00000
  Te5 Te 0.98716 0.14067 0.67768 1.00000
  Te6 Te 0.51326 0.64099 0.32212 1.00000
  Te7 Te 0.01328 0.35883 0.17801 1.00000
  Te8 Te 0.48725 0.85909 0.82227 1.00000
  Te9 Te 0.14094 0.67744 0.98729 1.00000
  Te10 Te 0.64073 0.32254 0.51307 1.00000
  Te11 Te 0.35863 0.17766 0.01242 1.00000
  Te12 Te 0.85878 0.82217 0.48730 1.00000
  Pb1 Pb 0.43423 0.43479 0.43430 1.00000
  Pb2 Pb 0.56555 0.06575 0.93418 1.00000
  Pb3 Pb 0.93437 0.56510 0.06594 1.00000
  Pb4 Pb 0.06565 0.93419 0.56557 1.00000

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