MgV8(OF)8

Alexandria ALEX

Alex-ID: agm005288975 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgV8(OF)8

Alex-ID

agm005288975

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

291.79

Å³

晶胞参数 a

4.9061

晶胞参数 b

5.7209

晶胞参数 c

10.4396

α 角

84.82

β 角

89.70

γ 角

89.39

组成

元素组成（原子分数）

组成信息

化学式

MgV8(OF)8

1.00 · 4.0%

8.00 · 32.0%

能量与稳定性

凸包上方能量

0.1842

eV/atom

形成能

-2.6684

eV/atom

校正后总能量

-192.2840

原始总能量

-173.2096

电子结构

间接带隙

0.6315

直接带隙

0.6880

费米能级态密度

-0.2575

总磁矩

18.0000

μB

其他信息

原型 ID

AB8C8D8_8_spg2

分解产物

VOF VF2 V2O3 MgF2

计算时间

2023-05-10 13:07:31.646985

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: agm005288975).

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 agm005288975
data_agm005288975
_cell_length_a     4.90612
_cell_length_b     5.72085
_cell_length_c     10.43957
_cell_angle_alpha  84.82012
_cell_angle_beta   89.70299
_cell_angle_gamma  89.38734
_cell_volume       291.79343
_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 0.00135 0.75769 0.26320 1.00000
  V1 V 0.52519 0.24968 0.73436 1.00000
  V2 V 0.47435 0.50735 0.00705 1.00000
  V3 V 0.49014 0.75002 0.26189 1.00000
  V4 V 0.51603 0.98741 0.48505 1.00000
  V5 V 0.01764 0.74956 0.76371 1.00000
  V6 V 0.97329 0.26217 0.22975 1.00000
  V7 V 0.02104 0.46734 0.52485 1.00000
  V8 V 0.98750 0.01740 0.97369 1.00000
  O1 O 0.20571 0.47323 0.68098 1.00000
  O2 O 0.21809 0.73405 0.92543 1.00000
  O3 O 0.24858 0.51260 0.17848 1.00000
  O4 O 0.24885 0.73138 0.41912 1.00000
  O5 O 0.70405 0.25774 0.56518 1.00000
  O6 O 0.74645 0.99947 0.32110 1.00000
  O7 O 0.78176 0.27626 0.07276 1.00000
  O8 O 0.78111 0.01858 0.81199 1.00000
  F1 F 0.20888 0.22588 0.41009 1.00000
  F2 F 0.21641 0.99970 0.16095 1.00000
  F3 F 0.30480 0.24095 0.91492 1.00000
  F4 F 0.30037 0.98130 0.65997 1.00000
  F5 F 0.72892 0.76059 0.09379 1.00000
  F6 F 0.70476 0.51695 0.83328 1.00000
  F7 F 0.77450 0.50065 0.33560 1.00000
  F8 F 0.79245 0.74825 0.58532 1.00000

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