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Cd4Se8F

Alexandria ALEX

Alex-ID: agm097745786 · 空间群: P1 (#1)

基础信息

化学式
Cd4Se8F
Alex-ID
agm097745786
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
344.49
ų
晶胞参数 a
4.3488
Å
晶胞参数 b
9.5446
Å
晶胞参数 c
9.9520
Å
α 角
60.96
°
β 角
74.28
°
γ 角
75.82
°

组成

元素组成(原子分数)
组成信息
化学式
Cd4Se8F
Cd
4.00 · 30.8%
Se
8.00 · 61.5%
F
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1550
eV/atom
形成能
-0.4679
eV/atom
校正后总能量
-39.1226
eV
原始总能量
-39.1226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.8563
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1403_spg2

分解产物

CdSe Se CdF2

计算时间

2025-06-15 10:21:11

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: agm097745786).

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 agm097745786
data_agm097745786
_cell_length_a     4.34881
_cell_length_b     9.54464
_cell_length_c     9.95203
_cell_angle_alpha  60.96431
_cell_angle_beta   74.28419
_cell_angle_gamma  75.82080
_cell_volume       344.49255
_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
  Cd1 Cd 0.01086 0.99885 0.06017 1.00000
  Cd2 Cd 0.28695 0.52568 0.00010 1.00000
  Cd3 Cd 0.60702 0.51900 0.36544 1.00000
  Cd4 Cd 0.93557 0.96902 0.49248 1.00000
  Se1 Se 0.87260 0.32054 0.05866 1.00000
  Se2 Se 0.12915 0.66361 0.18791 1.00000
  Se3 Se 0.63147 0.59170 0.70067 1.00000
  Se4 Se 0.20275 0.08268 0.75069 1.00000
  Se5 Se 0.51361 0.80844 0.45350 1.00000
  Se6 Se 0.61017 0.24881 0.32587 1.00000
  Se7 Se 0.53273 0.36305 0.68007 1.00000
  Se8 Se 0.69959 0.90732 0.79108 1.00000
  F1 F 0.46752 0.00131 0.13334 1.00000
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