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KMnF5

Alexandria ALEX

Alex-ID: agm005754351 · 空间群: C2/c (#15)

基础信息

化学式
KMnF5
Alex-ID
agm005754351
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
238.89
ų
晶胞参数 a
5.9383
Å
晶胞参数 b
5.9383
Å
晶胞参数 c
8.1277
Å
α 角
94.66
°
β 角
117.60
°
γ 角
104.75
°

组成

元素组成(原子分数)
组成信息
化学式
KMnF5
K
2.00 · 14.3%
Mn
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0383
eV/atom
形成能
-2.7229
eV/atom
校正后总能量
-72.8690
eV
原始总能量
-69.5073
eV

电子结构

间接带隙
1.0077
eV
直接带隙
1.0077
eV
费米能级态密度
-0.0897
总磁矩
6.2291
μB

其他信息

原型 ID

ABC5_421_spg15

分解产物

KMnF5

计算时间

2023-07-14 05:03:01.010030

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: agm005754351).

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 agm005754351
data_agm005754351
_cell_length_a     5.93829
_cell_length_b     5.93829
_cell_length_c     8.12770
_cell_angle_alpha  94.66017
_cell_angle_beta   117.60050
_cell_angle_gamma  104.75452
_cell_volume       238.88764
_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 0.71548 0.46548 0.25000 1.00000
  K2 K 0.28452 0.53452 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  F1 F 0.85245 0.15721 0.10097 1.00000
  F2 F 0.19522 0.79262 0.47640 1.00000
  F3 F 0.44376 0.24852 0.60097 1.00000
  F4 F 0.31077 0.06077 0.25000 1.00000
  F5 F 0.81622 0.71882 0.02360 1.00000
  F6 F 0.18378 0.28118 0.97640 1.00000
  F7 F 0.68923 0.93923 0.75000 1.00000
  F8 F 0.55624 0.75148 0.39903 1.00000
  F9 F 0.80478 0.20738 0.52360 1.00000
  F10 F 0.14755 0.84279 0.89903 1.00000
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