KMnF4

Alexandria ALEX

Alex-ID: agm077628512 · 空间群: P4/n (#85)

Alexandria Database API

基础信息

化学式

KMnF4

Alex-ID

agm077628512

元素数

位点数

空间群

P4/n (#85)

晶系

tetragonal

体积

367.02

Å³

晶胞参数 a

7.8589

晶胞参数 b

5.9411

晶胞参数 c

11.1113

α 角

90.00

β 角

134.97

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KMnF4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0113

eV/atom

形成能

-2.9558

eV/atom

校正后总能量

-134.7555

原始总能量

-128.0321

电子结构

间接带隙

2.0913

直接带隙

2.0955

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

ABC4_3987_spg129

分解产物

KMnF4

计算时间

2025-01-09 09:54:01

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: agm077628512).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm077628512
data_agm077628512
_cell_length_a     7.85892
_cell_length_b     5.94107
_cell_length_c     11.11132
_cell_angle_alpha  90.00000
_cell_angle_beta   134.97239
_cell_angle_gamma  90.00000
_cell_volume       367.01774
_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 0.50000 0.50076 0.25000 1.00000
  K2 K 0.50000 0.49924 0.75000 1.00000
  K3 K 0.00000 0.44807 0.75000 1.00000
  K4 K 0.00000 0.55193 0.25000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.38695 0.29155 0.42779 1.00000
  F2 F 0.61305 0.29155 0.07221 1.00000
  F3 F 0.96799 0.70852 0.54056 1.00000
  F4 F 0.03201 0.70852 0.95944 1.00000
  F5 F 0.61305 0.70845 0.57221 1.00000
  F6 F 0.38695 0.70845 0.92779 1.00000
  F7 F 0.03201 0.29148 0.45944 1.00000
  F8 F 0.96799 0.29148 0.04056 1.00000
  F9 F 0.75916 0.10558 0.49007 1.00000
  F10 F 0.24084 0.10558 0.00993 1.00000
  F11 F 0.24084 0.89442 0.50993 1.00000
  F12 F 0.75916 0.89442 0.99007 1.00000
  F13 F 0.72072 0.10510 0.73094 1.00000
  F14 F 0.27928 0.10510 0.76906 1.00000
  F15 F 0.72072 0.89490 0.23094 1.00000
  F16 F 0.27928 0.89490 0.26906 1.00000

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