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K4MgF8

Alexandria ALEX

Alex-ID: agm097375944 · 空间群: P1 (#1)

基础信息

化学式
K4MgF8
Alex-ID
agm097375944
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
241.28
ų
晶胞参数 a
4.0611
Å
晶胞参数 b
6.8558
Å
晶胞参数 c
9.4313
Å
α 角
112.62
°
β 角
92.55
°
γ 角
84.55
°

组成

元素组成(原子分数)
组成信息
化学式
K4MgF8
K
4.00 · 30.8%
Mg
1.00 · 7.7%
F
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0647
eV/atom
形成能
-2.7862
eV/atom
校正后总能量
-53.5889
eV
原始总能量
-53.5889
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
16.3288
总磁矩
-0.1320
μB

其他信息

原型 ID

AB4C8_750_spg1

分解产物

KF3 K2MgF4 KF

计算时间

2025-06-15 10:20:41

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: agm097375944).

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 agm097375944
data_agm097375944
_cell_length_a     4.06106
_cell_length_b     6.85581
_cell_length_c     9.43126
_cell_angle_alpha  112.61944
_cell_angle_beta   92.55273
_cell_angle_gamma  84.54795
_cell_volume       241.27994
_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 0.16491 0.77352 0.78631 1.00000
  K2 K 0.68277 0.08193 0.57842 1.00000
  K3 K 0.09801 0.42949 0.98553 1.00000
  K4 K 0.13112 0.40306 0.38480 1.00000
  Mg1 Mg 0.65544 0.06539 0.08633 1.00000
  F1 F 0.66972 0.11568 0.30779 1.00000
  F2 F 0.63846 0.10009 0.88003 1.00000
  F3 F 0.62007 0.65072 0.56913 1.00000
  F4 F 0.68627 0.75400 0.97994 1.00000
  F5 F 0.61616 0.38600 0.16977 1.00000
  F6 F 0.14542 0.35388 0.67943 1.00000
  F7 F 0.15360 0.07561 0.08103 1.00000
  F8 F 0.23806 0.81062 0.51148 1.00000
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