MgV8(OF)8

Alexandria ALEX

Alex-ID: agm005285795 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgV8(OF)8

Alex-ID

agm005285795

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

292.81

Å³

晶胞参数 a

4.9825

晶胞参数 b

5.6797

晶胞参数 c

10.4354

α 角

96.78

β 角

90.97

γ 角

92.84

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

0.1643

eV/atom

形成能

-2.6884

eV/atom

校正后总能量

-192.7834

原始总能量

-173.7090

电子结构

间接带隙

0.7047

直接带隙

0.7047

费米能级态密度

-0.2589

总磁矩

18.0000

μB

其他信息

原型 ID

AB8C8D8_4_spg1

分解产物

VOF VF2 V2O3 MgF2

计算时间

2023-05-10 13:24:23.681872

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: agm005285795).

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 agm005285795
data_agm005285795
_cell_length_a     4.98252
_cell_length_b     5.67968
_cell_length_c     10.43540
_cell_angle_alpha  96.77725
_cell_angle_beta   90.96520
_cell_angle_gamma  92.83854
_cell_volume       292.81299
_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 0.49696 0.13546 0.84877 1.00000
  V1 V 0.48421 0.69841 0.71732 1.00000
  V2 V 0.48233 0.54783 0.01566 1.00000
  V3 V 0.51478 0.25898 0.25987 1.00000
  V4 V 0.49671 0.99602 0.49443 1.00000
  V5 V 0.98370 0.25818 0.75271 1.00000
  V6 V 0.01597 0.75446 0.23822 1.00000
  V7 V 0.00233 0.49451 0.48790 1.00000
  V8 V 0.99054 0.01407 0.00206 1.00000
  O1 O 0.81827 0.30191 0.92083 1.00000
  O2 O 0.68454 0.53914 0.17852 1.00000
  O3 O 0.69172 0.28315 0.43121 1.00000
  O4 O 0.66673 0.04089 0.67755 1.00000
  O5 O 0.30345 0.70605 0.54527 1.00000
  O6 O 0.31553 0.98173 0.32029 1.00000
  O7 O 0.32542 0.43577 0.82540 1.00000
  O8 O 0.17874 0.72875 0.07238 1.00000
  F1 F 0.82151 0.78010 0.41932 1.00000
  F2 F 0.84373 0.54110 0.67201 1.00000
  F3 F 0.81297 0.04465 0.18333 1.00000
  F4 F 0.63537 0.82835 0.92073 1.00000
  F5 F 0.34565 0.21385 0.06130 1.00000
  F6 F 0.18096 0.45883 0.30754 1.00000
  F7 F 0.16099 0.94877 0.81250 1.00000
  F8 F 0.17745 0.21737 0.57239 1.00000

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