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Mg2V(CuO2)3

Alexandria ALEX

Alex-ID: agm024081547 · 空间群: C2/m (#12)

基础信息

化学式
Mg2V(CuO2)3
Alex-ID
agm024081547
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
137.17
ų
晶胞参数 a
5.2560
Å
晶胞参数 b
5.2560
Å
晶胞参数 c
5.9955
Å
α 角
81.57
°
β 角
81.57
°
γ 角
119.98
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2V(CuO2)3
Mg
2.00 · 16.7%
V
1.00 · 8.3%
Cu
3.00 · 25.0%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0233
eV/atom
形成能
-1.9573
eV/atom
校正后总能量
-78.0247
eV
原始总能量
-72.1289
eV

电子结构

间接带隙
0.4429
eV
直接带隙
0.4487
eV
费米能级态密度
0.0521
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Mg3V2O8 MgO Cu CuO

计算时间

2024-10-01 13:42:12.817582

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: agm024081547).

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 agm024081547
data_agm024081547
_cell_length_a     5.25599
_cell_length_b     5.25599
_cell_length_c     5.99548
_cell_angle_alpha  81.57155
_cell_angle_beta   81.57155
_cell_angle_gamma  119.97691
_cell_volume       137.17232
_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 0.33328 0.66672 0.50000 1.00000
  Mg2 Mg 0.66672 0.33328 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.16040 0.83960 0.00000 1.00000
  Cu2 Cu 0.83960 0.16040 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.24952 0.93962 0.67980 1.00000
  O2 O 0.36904 0.36904 0.31985 1.00000
  O3 O 0.75048 0.06038 0.32020 1.00000
  O4 O 0.93962 0.24952 0.67980 1.00000
  O5 O 0.63096 0.63096 0.68015 1.00000
  O6 O 0.06038 0.75048 0.32020 1.00000
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