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MgNi2F8

Alexandria ALEX

Alex-ID: agm005996882 · 空间群: P-3m1 (#164)

基础信息

化学式
MgNi2F8
Alex-ID
agm005996882
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
133.03
ų
晶胞参数 a
4.0111
Å
晶胞参数 b
6.1886
Å
晶胞参数 c
6.1886
Å
α 角
120.01
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgNi2F8
Ni
2.00 · 18.2%
Mg
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1020
eV/atom
形成能
-2.1950
eV/atom
校正后总能量
-48.6713
eV
原始总能量
-44.3433
eV

电子结构

间接带隙
1.6828
eV
直接带隙
1.7813
eV
费米能级态密度
0.0000
总磁矩
6.0658
μB

其他信息

原型 ID

AB2C8_139_spg164

分解产物

NiF3 MgF2

计算时间

2023-10-16 03:56:56.853246

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: agm005996882).

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 agm005996882
data_agm005996882
_cell_length_a     4.01112
_cell_length_b     6.18863
_cell_length_c     6.18859
_cell_angle_alpha  120.01101
_cell_angle_beta   89.99804
_cell_angle_gamma  90.00279
_cell_volume       133.02552
_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
  Ni1 Ni 0.27031 0.33333 0.66668 1.00000
  Ni2 Ni 0.72969 0.66666 0.33330 1.00000
  Mg1 Mg 0.00000 0.00000 0.99999 1.00000
  F1 F 0.24894 0.66667 0.33327 1.00000
  F2 F 0.75106 0.33333 0.66670 1.00000
  F3 F 0.75269 0.83464 0.16405 1.00000
  F4 F 0.24732 0.16406 0.32941 1.00000
  F5 F 0.24734 0.67061 0.83462 1.00000
  F6 F 0.24731 0.16536 0.83594 1.00000
  F7 F 0.75268 0.83594 0.67057 1.00000
  F8 F 0.75266 0.32939 0.16537 1.00000
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