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Mg(NiO2)4

Alexandria ALEX

Alex-ID: agm005248579 · 空间群: Cm (#8)

基础信息

化学式
Mg(NiO2)4
Alex-ID
agm005248579
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
134.66
ų
晶胞参数 a
6.8836
Å
晶胞参数 b
6.8836
Å
晶胞参数 c
9.0387
Å
α 角
50.53
°
β 角
50.53
°
γ 角
24.45
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(NiO2)4
Mg
1.00 · 7.7%
Ni
4.00 · 30.8%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.2346
eV/atom
形成能
-0.8886
eV/atom
校正后总能量
-75.9472
eV
原始总能量
-61.6729
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0449
eV
费米能级态密度
4.3303
总磁矩
1.9995
μB

其他信息

原型 ID

AB4C8_7_spg8

分解产物

NiO8 MgNi2O3 MgNi5O6

计算时间

2023-05-06 14:40:42.602022

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: agm005248579).

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 agm005248579
data_agm005248579
_cell_length_a     6.88360
_cell_length_b     6.88360
_cell_length_c     9.03874
_cell_angle_alpha  50.52696
_cell_angle_beta   50.52696
_cell_angle_gamma  24.45387
_cell_volume       134.66174
_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
  Mg1 Mg 0.34528 0.34528 0.18411 1.00000
  Ni1 Ni 0.63495 0.63495 0.56418 1.00000
  Ni2 Ni 0.14197 0.14197 0.20256 1.00000
  Ni3 Ni 0.84090 0.84090 0.83958 1.00000
  Ni4 Ni 0.35020 0.35020 0.49436 1.00000
  O1 O 0.87062 0.87062 0.60866 1.00000
  O2 O 0.45402 0.45402 0.77849 1.00000
  O3 O 0.52699 0.52699 0.26915 1.00000
  O4 O 0.13366 0.13366 0.43006 1.00000
  O5 O 0.15958 0.15958 0.67744 1.00000
  O6 O 0.78889 0.78889 0.09312 1.00000
  O7 O 0.82587 0.82587 0.36164 1.00000
  O8 O 0.22191 0.22191 0.92730 1.00000
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