导航

HEAS Data Platform · 材料科学计算数据库

CsPbWF6

Alexandria ALEX

Alex-ID: agm005072222 · 空间群: Imma (#74)

基础信息

化学式
CsPbWF6
Alex-ID
agm005072222
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
371.40
ų
晶胞参数 a
8.2860
Å
晶胞参数 b
7.9891
Å
晶胞参数 c
8.0373
Å
α 角
119.80
°
β 角
121.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsPbWF6
Cs
2.00 · 11.1%
Pb
2.00 · 11.1%
W
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0718
eV/atom
形成能
-2.7385
eV/atom
校正后总能量
-101.3748
eV
原始总能量
-92.6728
eV

电子结构

间接带隙
2.7835
eV
直接带隙
3.1378
eV
费米能级态密度
0.0000
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD6_294_spg74

分解产物

CsWF5 Cs2WF6 PbF2 W

计算时间

2022-12-15 07:21:45.774340

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: agm005072222).

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 agm005072222
data_agm005072222
_cell_length_a     8.28600
_cell_length_b     7.98912
_cell_length_c     8.03732
_cell_angle_alpha  119.80239
_cell_angle_beta   121.02890
_cell_angle_gamma  90.00000
_cell_volume       371.39891
_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 0.85380 0.60380 0.70760 1.00000
  Cs2 Cs 0.14620 0.39620 0.29240 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  F1 F 0.56406 0.81408 0.12813 1.00000
  F2 F 0.86221 0.11219 0.72441 1.00000
  F3 F 0.81152 0.15305 0.26477 1.00000
  F4 F 0.45325 0.61173 0.26477 1.00000
  F5 F 0.45326 0.15305 0.26477 1.00000
  F6 F 0.81152 0.61173 0.26477 1.00000
  F7 F 0.43594 0.18592 0.87187 1.00000
  F8 F 0.13779 0.88781 0.27559 1.00000
  F9 F 0.18848 0.84695 0.73523 1.00000
  F10 F 0.54675 0.38827 0.73523 1.00000
  F11 F 0.54674 0.84695 0.73523 1.00000
  F12 F 0.18848 0.38827 0.73523 1.00000
获取直接链接