MgV8Zn4O16

Alexandria ALEX

Alex-ID: agm005287050 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgV8Zn4O16

Alex-ID

agm005287050

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

324.68

Å³

晶胞参数 a

3.0728

晶胞参数 b

10.7818

晶胞参数 c

9.9852

α 角

94.31

β 角

91.61

γ 角

79.85

组成

元素组成（原子分数）

组成信息

化学式

MgV8Zn4O16

1.00 · 3.4%

8.00 · 27.6%

4.00 · 13.8%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.2051

eV/atom

形成能

-2.1126

eV/atom

校正后总能量

-220.2529

原始总能量

-195.5603

电子结构

间接带隙

0.1084

直接带隙

0.6366

费米能级态密度

1.4736

总磁矩

18.0000

μB

其他信息

原型 ID

AB4C8D16_15_spg1

分解产物

MgV2O4 V2ZnO4 Zn

计算时间

2024-10-13 15:26:03

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: agm005287050).

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 agm005287050
data_agm005287050
_cell_length_a     3.07280
_cell_length_b     10.78180
_cell_length_c     9.98522
_cell_angle_alpha  94.30872
_cell_angle_beta   91.61068
_cell_angle_gamma  79.84827
_cell_volume       324.67651
_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 0.92036 0.83666 0.62360 1.00000
  V1 V 0.65394 0.58585 0.37084 1.00000
  V2 V 0.96976 0.09402 0.10955 1.00000
  V3 V 0.19497 0.08852 0.60631 1.00000
  V4 V 0.73981 0.43288 0.12985 1.00000
  V5 V 0.15323 0.39819 0.62316 1.00000
  V6 V 0.74051 0.94106 0.36457 1.00000
  V7 V 0.46099 0.93734 0.87528 1.00000
  V8 V 0.10117 0.55152 0.90535 1.00000
  Zn1 Zn 0.25644 0.77169 0.13910 1.00000
  Zn2 Zn 0.44323 0.27349 0.35568 1.00000
  Zn3 Zn 0.56931 0.62480 0.64817 1.00000
  Zn4 Zn 0.56244 0.24675 0.85963 1.00000
  O1 O 0.30500 0.91118 0.50373 1.00000
  O2 O 0.63732 0.12292 0.47871 1.00000
  O3 O 0.18107 0.99416 0.25320 1.00000
  O4 O 0.02711 0.89936 0.99922 1.00000
  O5 O 0.57324 0.60708 0.02509 1.00000
  O6 O 0.92603 0.25685 0.21920 1.00000
  O7 O 0.44698 0.11170 0.98459 1.00000
  O8 O 0.05964 0.24573 0.73132 1.00000
  O9 O 0.20680 0.49525 0.25426 1.00000
  O10 O 0.81034 0.00982 0.73295 1.00000
  O11 O 0.05280 0.65512 0.52467 1.00000
  O12 O 0.48174 0.78728 0.75033 1.00000
  O13 O 0.76290 0.76565 0.27026 1.00000
  O14 O 0.61662 0.49175 0.77268 1.00000
  O15 O 0.25872 0.38768 0.99471 1.00000
  O16 O 0.63753 0.40695 0.48774 1.00000

获取直接链接