Mg2VSbO6

Alexandria ALEX

Alex-ID: agm005273116 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Mg2VSbO6

Alex-ID

agm005273116

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

215.66

Å³

晶胞参数 a

7.6496

晶胞参数 b

5.2317

晶胞参数 c

5.3903

α 角

88.66

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

Mg2VSbO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0816

eV/atom

形成能

-2.4978

eV/atom

校正后总能量

-142.3144

原始总能量

-130.5229

电子结构

间接带隙

1.1239

直接带隙

1.1923

费米能级态密度

-0.0052

总磁矩

4.0000

μB

其他信息

原型 ID

ABC2D6_336_spg11

分解产物

Mg4Sb2O9 VSbO4 MgVO3 Mg(SbO2)2

计算时间

2023-05-08 11:20:57.874589

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: agm005273116).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005273116
data_agm005273116
_cell_length_a     7.64960
_cell_length_b     5.23171
_cell_length_c     5.39026
_cell_angle_alpha  88.65849
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.66170
_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 0.25000 0.51962 0.43372 1.00000
  Mg2 Mg 0.75000 0.48038 0.56628 1.00000
  Mg3 Mg 0.25000 0.01552 0.96860 1.00000
  Mg4 Mg 0.75000 0.98448 0.03140 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.56793 0.32169 0.32396 1.00000
  O2 O 0.93033 0.16852 0.80993 1.00000
  O3 O 0.06793 0.67831 0.67604 1.00000
  O4 O 0.43033 0.83148 0.19007 1.00000
  O5 O 0.56967 0.16852 0.80993 1.00000
  O6 O 0.06967 0.83148 0.19007 1.00000
  O7 O 0.75000 0.86262 0.42519 1.00000
  O8 O 0.93207 0.32169 0.32396 1.00000
  O9 O 0.25000 0.38152 0.07239 1.00000
  O10 O 0.43207 0.67831 0.67604 1.00000
  O11 O 0.25000 0.13738 0.57481 1.00000
  O12 O 0.75000 0.61848 0.92761 1.00000

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