Cs2CaPbCl6

Alexandria ALEX

Alex-ID: agm057399239 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs2CaPbCl6

Alex-ID

agm057399239

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

693.61

Å³

晶胞参数 a

7.8478

晶胞参数 b

7.9024

晶胞参数 c

13.6529

α 角

90.00

β 角

125.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2CaPbCl6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0072

eV/atom

形成能

-2.2577

eV/atom

校正后总能量

-75.0461

原始总能量

-75.0461

电子结构

间接带隙

4.4050

直接带隙

4.4185

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_595_spg14

分解产物

CsPbCl3 CsCaCl3

计算时间

2024-12-08 06:30:27

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: agm057399239).

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 agm057399239
data_agm057399239
_cell_length_a     7.84775
_cell_length_b     7.90244
_cell_length_c     13.65286
_cell_angle_alpha  90.00000
_cell_angle_beta   124.99580
_cell_angle_gamma  90.00000
_cell_volume       693.61281
_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 0.24410 0.03191 0.24967 1.00000
  Cs2 Cs 0.24410 0.46809 0.74967 1.00000
  Cs3 Cs 0.75590 0.96809 0.75033 1.00000
  Cs4 Cs 0.75590 0.53191 0.25033 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.18130 0.27842 0.47350 1.00000
  Cl2 Cl 0.18130 0.22158 0.97350 1.00000
  Cl3 Cl 0.81870 0.72158 0.52650 1.00000
  Cl4 Cl 0.81870 0.77842 0.02650 1.00000
  Cl5 Cl 0.74776 0.29172 0.02628 1.00000
  Cl6 Cl 0.74776 0.20828 0.52628 1.00000
  Cl7 Cl 0.25224 0.70828 0.97372 1.00000
  Cl8 Cl 0.25224 0.79172 0.47372 1.00000
  Cl9 Cl 0.29370 0.49184 0.24326 1.00000
  Cl10 Cl 0.29370 0.00816 0.74326 1.00000
  Cl11 Cl 0.70630 0.50816 0.75674 1.00000
  Cl12 Cl 0.70630 0.99184 0.25674 1.00000

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