导航

HEAS Data Platform · 材料科学计算数据库

KMnHF6

Alexandria ALEX

Alex-ID: agm007659611 · 空间群: P1 (#1)

基础信息

化学式
KMnHF6
Alex-ID
agm007659611
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
135.62
ų
晶胞参数 a
4.7017
Å
晶胞参数 b
5.5898
Å
晶胞参数 c
5.6904
Å
α 角
107.41
°
β 角
91.07
°
γ 角
106.90
°

组成

元素组成(原子分数)
组成信息
化学式
KMnHF6
K
1.00 · 11.1%
Mn
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
0.0139
eV/atom
形成能
-2.5516
eV/atom
校正后总能量
-44.9995
eV
原始总能量
-43.3187
eV

电子结构

间接带隙
2.5573
eV
直接带隙
2.5573
eV
费米能级态密度
0.0000
总磁矩
2.9264
μB

其他信息

原型 ID

ABCD6_230_spg5

分解产物

KMnF5 HF

计算时间

2024-12-10 23:23:26

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: agm007659611).

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 agm007659611
data_agm007659611
_cell_length_a     4.70172
_cell_length_b     5.58982
_cell_length_c     5.69037
_cell_angle_alpha  107.41056
_cell_angle_beta   91.07035
_cell_angle_gamma  106.89510
_cell_volume       135.62493
_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 0.93700 0.04290 0.93421 1.00000
  Mn1 Mn 0.67781 0.32890 0.51500 1.00000
  H1 H 0.24562 0.56954 0.47814 1.00000
  F1 F 0.01879 0.54028 0.38695 1.00000
  F2 F 0.48931 0.60487 0.57579 1.00000
  F3 F 0.39616 0.13797 0.64932 1.00000
  F4 F 0.89772 0.50438 0.81670 1.00000
  F5 F 0.85699 0.07725 0.44194 1.00000
  F6 F 0.48084 0.19411 0.20186 1.00000
获取直接链接