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K2LiMgF5

Alexandria ALEX

Alex-ID: agm005152141 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2LiMgF5
Alex-ID
agm005152141
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
270.38
ų
晶胞参数 a
3.2715
Å
晶胞参数 b
7.5502
Å
晶胞参数 c
11.2126
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.51
°

组成

元素组成(原子分数)
组成信息
化学式
K2LiMgF5
K
4.00 · 22.2%
Li
2.00 · 11.1%
Mg
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0612
eV/atom
形成能
-3.2879
eV/atom
校正后总能量
-84.8132
eV
原始总能量
-84.8132
eV

电子结构

间接带隙
6.1637
eV
直接带隙
6.1637
eV
费米能级态密度
0.0000
总磁矩
0.1952
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

K2MgF4 LiF

计算时间

2023-01-09 12:33:05.027117

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: agm005152141).

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 agm005152141
data_agm005152141
_cell_length_a     3.27151
_cell_length_b     7.55016
_cell_length_c     11.21262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.51247
_cell_volume       270.37875
_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 0.86371 0.72742 0.81425 1.00000
  K2 K 0.09561 0.19122 0.66517 1.00000
  K3 K 0.13629 0.27258 0.31425 1.00000
  K4 K 0.90439 0.80878 0.16517 1.00000
  Li1 Li 0.56036 0.12072 0.94186 1.00000
  Li2 Li 0.43964 0.87928 0.44186 1.00000
  Mg1 Mg 0.79182 0.58364 0.52427 1.00000
  Mg2 Mg 0.20818 0.41636 0.02427 1.00000
  F1 F 0.33924 0.67848 0.00217 1.00000
  F2 F 0.69060 0.38120 0.90879 1.00000
  F3 F 0.50225 0.00450 0.79834 1.00000
  F4 F 0.28588 0.57176 0.64090 1.00000
  F5 F 0.92951 0.85901 0.52823 1.00000
  F6 F 0.66076 0.32152 0.50217 1.00000
  F7 F 0.30940 0.61880 0.40879 1.00000
  F8 F 0.49775 0.99550 0.29834 1.00000
  F9 F 0.71412 0.42824 0.14090 1.00000
  F10 F 0.07049 0.14099 0.02823 1.00000
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