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Cs2ZrPbOF5

Alexandria ALEX

Alex-ID: agm002177553 · 空间群: Fmm2 (#42)

基础信息

化学式
Cs2ZrPbOF5
Alex-ID
agm002177553
元素数
5
位点数
10
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
236.99
ų
晶胞参数 a
6.4940
Å
晶胞参数 b
7.2398
Å
晶胞参数 c
7.2400
Å
α 角
101.84
°
β 角
116.30
°
γ 角
116.30
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2ZrPbOF5
Pb
1.00 · 10.0%
Cs
2.00 · 20.0%
O
1.00 · 10.0%
Zr
1.00 · 10.0%
F
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.1617
eV/atom
形成能
-3.0682
eV/atom
校正后总能量
-56.7120
eV
原始总能量
-56.0097
eV

电子结构

间接带隙
0.5338
eV
直接带隙
0.8482
eV
费米能级态密度
0.0000
总磁矩
1.0000
μB

其他信息

原型 ID

ABCD2E5_0_spg107

分解产物

CsPbF3 Cs3ZrF7 ZrO2 Pb

计算时间

2018-08-31 06:32:09

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: agm002177553).

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 agm002177553
data_agm002177553
_cell_length_a     6.49402
_cell_length_b     7.23982
_cell_length_c     7.24001
_cell_angle_alpha  101.83808
_cell_angle_beta   116.30075
_cell_angle_gamma  116.29966
_cell_volume       236.99256
_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 1.00000 0.51811 0.51811 1.00000
  Cs1 Cs 0.49999 0.74759 0.24759 1.00000
  Cs2 Cs 0.50001 0.24759 0.74760 1.00000
  O1 O 1.00000 0.77012 0.77015 1.00000
  Zr1 Zr 1.00000 0.98222 0.98223 1.00000
  F1 F 0.45067 0.23029 0.23029 1.00000
  F2 F 0.00000 0.81866 0.18727 1.00000
  F3 F 1.00000 0.18725 0.81863 1.00000
  F4 F 0.54933 0.77962 0.77962 1.00000
  F5 F 0.00000 0.21856 0.21852 1.00000
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