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K5Ho2F12

Alexandria ALEX

Alex-ID: agm005671075 · 空间群: C2/m (#12)

基础信息

化学式
K5Ho2F12
Alex-ID
agm005671075
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
350.07
ų
晶胞参数 a
6.6676
Å
晶胞参数 b
7.7361
Å
晶胞参数 c
7.7361
Å
α 角
61.99
°
β 角
84.47
°
γ 角
84.47
°

组成

元素组成(原子分数)
组成信息
化学式
K5Ho2F12
K
5.00 · 26.3%
Ho
2.00 · 10.5%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0727
eV/atom
形成能
-3.4755
eV/atom
校正后总能量
-97.7498
eV
原始总能量
-97.7498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
13.9693
总磁矩
1.1689
μB

其他信息

原型 ID

A2B5C12_124_spg12

分解产物

K2HoF5 KF3 K3HoF6

计算时间

2023-06-23 06:12:57.398917

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: agm005671075).

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 agm005671075
data_agm005671075
_cell_length_a     6.66763
_cell_length_b     7.73615
_cell_length_c     7.73615
_cell_angle_alpha  61.98994
_cell_angle_beta   84.47288
_cell_angle_gamma  84.47290
_cell_volume       350.07126
_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
  K1 K 0.04733 0.24225 0.24225 1.00000
  K2 K 0.54098 0.35105 0.35105 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.45902 0.64895 0.64895 1.00000
  K5 K 0.95267 0.75775 0.75775 1.00000
  Ho1 Ho 1.00000 0.74579 0.25421 1.00000
  Ho2 Ho 0.00000 0.25421 0.74579 1.00000
  F1 F 0.86711 0.07144 0.07145 1.00000
  F2 F 0.22593 0.17434 0.56038 1.00000
  F3 F 0.22593 0.56038 0.17434 1.00000
  F4 F 0.76661 0.09431 0.69798 1.00000
  F5 F 0.76661 0.69798 0.09431 1.00000
  F6 F 0.86414 0.44111 0.44111 1.00000
  F7 F 0.13586 0.55889 0.55889 1.00000
  F8 F 0.23339 0.90569 0.30202 1.00000
  F9 F 0.23339 0.30202 0.90569 1.00000
  F10 F 0.77407 0.82566 0.43962 1.00000
  F11 F 0.77407 0.43962 0.82566 1.00000
  F12 F 0.13289 0.92856 0.92855 1.00000
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