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Cd2InF9

Alexandria ALEX

Alex-ID: agm101577164 · 空间群: P1 (#1)

基础信息

化学式
Cd2InF9
Alex-ID
agm101577164
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
191.39
ų
晶胞参数 a
3.4876
Å
晶胞参数 b
7.6719
Å
晶胞参数 c
7.9596
Å
α 角
116.02
°
β 角
89.82
°
γ 角
89.78
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2InF9
Cd
2.00 · 16.7%
In
1.00 · 8.3%
F
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1268
eV/atom
形成能
-2.1322
eV/atom
校正后总能量
-42.9885
eV
原始总能量
-42.9885
eV

电子结构

间接带隙
0.1866
eV
直接带隙
0.2129
eV
费米能级态密度
2.6432
总磁矩
2.0638
μB

其他信息

原型 ID

AB2C9_652_spg1

分解产物

CdF4 InF3 CdF2

计算时间

2025-05-19 12:54:13

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: agm101577164).

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 agm101577164
data_agm101577164
_cell_length_a     3.48760
_cell_length_b     7.67191
_cell_length_c     7.95962
_cell_angle_alpha  116.01731
_cell_angle_beta   89.81528
_cell_angle_gamma  89.77893
_cell_volume       191.38551
_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 0.85291 0.74065 0.30327 1.00000
  Cd2 Cd 0.84519 0.28318 0.74914 1.00000
  In1 In 0.34800 0.95508 0.97538 1.00000
  F1 F 0.35052 0.81512 0.15242 1.00000
  F2 F 0.84961 0.46989 0.03736 1.00000
  F3 F 0.14987 0.48503 0.33578 1.00000
  F4 F 0.84597 0.11617 0.12069 1.00000
  F5 F 0.34695 0.11576 0.81755 1.00000
  F6 F 0.34639 0.42531 0.70522 1.00000
  F7 F 0.85023 0.79250 0.83192 1.00000
  F8 F 0.84526 0.05642 0.47799 1.00000
  F9 F 0.36910 0.74490 0.49330 1.00000
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