CsPbF3

Alexandria ALEX

Alex-ID: agm062803441 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

CsPbF3

Alex-ID

agm062803441

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

462.63

Å³

晶胞参数 a

6.8895

晶胞参数 b

6.8993

晶胞参数 c

9.7328

α 角

90.00

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

CsPbF3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8119

eV/atom

校正后总能量

-91.5446

原始总能量

-91.5446

电子结构

间接带隙

3.1511

直接带隙

3.1511

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_7_spg63

分解产物

CsPbF3

计算时间

2025-01-08 22:28:16

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: agm062803441).

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 agm062803441
data_agm062803441
_cell_length_a     6.88947
_cell_length_b     6.89932
_cell_length_c     9.73281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.62606
_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 0.01951 0.49606 0.75000 1.00000
  Cs2 Cs 0.48049 0.99606 0.25000 1.00000
  Cs3 Cs 0.98049 0.50394 0.25000 1.00000
  Cs4 Cs 0.51951 0.00394 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
  F1 F 0.27730 0.22268 0.53127 1.00000
  F2 F 0.22270 0.72268 0.03127 1.00000
  F3 F 0.72270 0.77732 0.46873 1.00000
  F4 F 0.77730 0.27732 0.96873 1.00000
  F5 F 0.27730 0.22268 0.96873 1.00000
  F6 F 0.22270 0.72268 0.46873 1.00000
  F7 F 0.72270 0.77732 0.03127 1.00000
  F8 F 0.77730 0.27732 0.53127 1.00000
  F9 F 0.48706 0.55978 0.75000 1.00000
  F10 F 0.01294 0.05978 0.25000 1.00000
  F11 F 0.51294 0.44022 0.25000 1.00000
  F12 F 0.98706 0.94022 0.75000 1.00000

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