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MgV4(NiO6)2

Alexandria ALEX

Alex-ID: agm005282064 · 空间群: P1 (#1)

基础信息

化学式
MgV4(NiO6)2
Alex-ID
agm005282064
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
248.28
ų
晶胞参数 a
5.9799
Å
晶胞参数 b
6.3909
Å
晶胞参数 c
6.8233
Å
α 角
80.48
°
β 角
79.48
°
γ 角
77.66
°

组成

元素组成(原子分数)
组成信息
化学式
MgV4(NiO6)2
Mg
1.00 · 5.3%
V
4.00 · 21.1%
Ni
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1238
eV/atom
形成能
-2.0774
eV/atom
校正后总能量
-148.6063
eV
原始总能量
-129.1228
eV

电子结构

间接带隙
0.8149
eV
直接带隙
0.8371
eV
费米能级态密度
-0.1386
总磁矩
6.0000
μB

其他信息

原型 ID

AB2C4D12_105_spg1

分解产物

Mg2V2O7 VO2 V2Ni3O8 MgVO3

计算时间

2023-05-07 23:21:27.082416

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: agm005282064).

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 agm005282064
data_agm005282064
_cell_length_a     5.97986
_cell_length_b     6.39091
_cell_length_c     6.82330
_cell_angle_alpha  80.48366
_cell_angle_beta   79.47696
_cell_angle_gamma  77.66231
_cell_volume       248.28249
_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 0.38686 0.42319 0.73829 1.00000
  V1 V 0.75065 0.67032 0.75724 1.00000
  V2 V 0.19619 0.87241 0.60929 1.00000
  V3 V 0.76945 0.18908 0.40227 1.00000
  V4 V 0.24595 0.36234 0.25844 1.00000
  Ni1 Ni 0.80465 0.07951 0.90662 1.00000
  Ni2 Ni 0.30691 0.92793 0.08586 1.00000
  O1 O 0.63993 0.81561 0.96569 1.00000
  O2 O 0.71277 0.38447 0.81266 1.00000
  O3 O 0.14986 0.98651 0.84200 1.00000
  O4 O 0.49286 0.71195 0.62150 1.00000
  O5 O 0.82614 0.99436 0.61322 1.00000
  O6 O 0.07963 0.60874 0.68028 1.00000
  O7 O 0.93387 0.40125 0.35018 1.00000
  O8 O 0.23360 0.02842 0.36202 1.00000
  O9 O 0.46596 0.30718 0.45174 1.00000
  O10 O 0.80238 0.07062 0.19763 1.00000
  O11 O 0.26208 0.62264 0.18815 1.00000
  O12 O 0.31525 0.26345 0.02691 1.00000
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