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CsCoHF6

Alexandria ALEX

Alex-ID: agm007668914 · 空间群: P1 (#1)

基础信息

化学式
CsCoHF6
Alex-ID
agm007668914
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
155.60
ų
晶胞参数 a
5.5209
Å
晶胞参数 b
5.4087
Å
晶胞参数 c
5.9187
Å
α 角
80.19
°
β 角
80.15
°
γ 角
64.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsCoHF6
Cs
1.00 · 11.1%
Co
1.00 · 11.1%
H
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.2432
eV/atom
校正后总能量
-39.9320
eV
原始总能量
-38.0580
eV

电子结构

间接带隙
1.1754
eV
直接带隙
1.2053
eV
费米能级态密度
-0.0099
总磁矩
3.0329
μB

其他信息

原型 ID

ABCD6_165_spg1

分解产物

CsCoHF6

计算时间

2024-05-04 05:18:06.594784

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: agm007668914).

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 agm007668914
data_agm007668914
_cell_length_a     5.52092
_cell_length_b     5.40866
_cell_length_c     5.91872
_cell_angle_alpha  80.19069
_cell_angle_beta   80.15222
_cell_angle_gamma  64.00284
_cell_volume       155.60288
_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 0.90225 0.91671 0.01107 1.00000
  Co1 Co 0.32662 0.38339 0.50040 1.00000
  H1 H 0.82428 0.38898 0.49557 1.00000
  F1 F 0.13471 0.73974 0.52077 1.00000
  F2 F 0.45768 0.46272 0.21044 1.00000
  F3 F 0.51182 0.02894 0.47631 1.00000
  F4 F 0.00664 0.38041 0.36762 1.00000
  F5 F 0.19394 0.30802 0.79054 1.00000
  F6 F 0.64183 0.39128 0.62737 1.00000
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