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CsPmPbBr6

Alexandria ALEX

Alex-ID: agm005070397 · 空间群: Imma (#74)

基础信息

化学式
CsPmPbBr6
Alex-ID
agm005070397
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
883.36
ų
晶胞参数 a
10.9499
Å
晶胞参数 b
10.5026
Å
晶胞参数 c
10.7960
Å
α 角
119.10
°
β 角
120.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsPmPbBr6
Cs
2.00 · 11.1%
Pm
2.00 · 11.1%
Pb
2.00 · 11.1%
Br
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0733
eV/atom
形成能
-1.5055
eV/atom
校正后总能量
-65.8051
eV
原始总能量
-65.8051
eV

电子结构

间接带隙
3.1393
eV
直接带隙
3.3337
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_3_spg74

分解产物

CsPmPbBr6

计算时间

2022-08-06 10:01:58.506112

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: agm005070397).

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 agm005070397
data_agm005070397
_cell_length_a     10.94989
_cell_length_b     10.50255
_cell_length_c     10.79596
_cell_angle_alpha  119.10499
_cell_angle_beta   120.47281
_cell_angle_gamma  90.00000
_cell_volume       883.35868
_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 0.83005 0.58005 0.66010 1.00000
  Cs2 Cs 0.16995 0.41995 0.33990 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.40472 0.65472 0.80945 1.00000
  Br2 Br 0.81047 0.06047 0.62093 1.00000
  Br3 Br 0.83876 0.07614 0.25118 1.00000
  Br4 Br 0.41242 0.67505 0.25118 1.00000
  Br5 Br 0.41242 0.07614 0.25118 1.00000
  Br6 Br 0.83876 0.67505 0.25118 1.00000
  Br7 Br 0.59528 0.34528 0.19055 1.00000
  Br8 Br 0.18953 0.93953 0.37907 1.00000
  Br9 Br 0.16124 0.92386 0.74882 1.00000
  Br10 Br 0.58758 0.32495 0.74882 1.00000
  Br11 Br 0.58758 0.92386 0.74882 1.00000
  Br12 Br 0.16124 0.32495 0.74882 1.00000
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