Mg2V9O13

Alexandria ALEX

Alex-ID: agm005279028 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Mg2V9O13

Alex-ID

agm005279028

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

252.46

Å³

晶胞参数 a

5.2304

晶胞参数 b

5.2304

晶胞参数 c

17.2043

α 角

79.86

β 角

79.86

γ 角

33.07

组成

元素组成（原子分数）

组成信息

化学式

Mg2V9O13

2.00 · 8.3%

9.00 · 37.5%

13.00 · 54.2%

能量与稳定性

凸包上方能量

0.1235

eV/atom

形成能

-2.2932

eV/atom

校正后总能量

-204.7506

原始总能量

-180.4829

电子结构

间接带隙

0.0000

直接带隙

0.0497

费米能级态密度

4.0446

总磁矩

13.0180

μB

其他信息

原型 ID

A2B9C13_0_spg12

分解产物

MgV2O4 V2O3 V

计算时间

2023-05-09 23:44:21.342104

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: agm005279028).

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 agm005279028
data_agm005279028
_cell_length_a     5.23042
_cell_length_b     5.23042
_cell_length_c     17.20430
_cell_angle_alpha  79.85887
_cell_angle_beta   79.85887
_cell_angle_gamma  33.07109
_cell_volume       252.46179
_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 0.79003 0.79003 0.23286 1.00000
  Mg2 Mg 0.20997 0.20997 0.76714 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.35273 0.35273 0.04370 1.00000
  V3 V 0.64727 0.64727 0.95630 1.00000
  V4 V 0.24699 0.24699 0.41885 1.00000
  V5 V 0.75301 0.75301 0.58115 1.00000
  V6 V 0.06507 0.06507 0.12812 1.00000
  V7 V 0.93493 0.93493 0.87188 1.00000
  V8 V 0.01261 0.01261 0.33214 1.00000
  V9 V 0.98739 0.98739 0.66786 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.14086 0.14086 0.23356 1.00000
  O3 O 0.85914 0.85914 0.76644 1.00000
  O4 O 0.70310 0.70310 0.07284 1.00000
  O5 O 0.29690 0.29690 0.92716 1.00000
  O6 O 0.41690 0.41690 0.15206 1.00000
  O7 O 0.58310 0.58310 0.84794 1.00000
  O8 O 0.38232 0.38232 0.30980 1.00000
  O9 O 0.61768 0.61768 0.69020 1.00000
  O10 O 0.61706 0.61706 0.38153 1.00000
  O11 O 0.38294 0.38294 0.61847 1.00000
  O12 O 0.87518 0.87518 0.45712 1.00000
  O13 O 0.12482 0.12482 0.54288 1.00000

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