MgV6O5F19

Alexandria ALEX

Alex-ID: agm005227098 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgV6O5F19

Alex-ID

agm005227098

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

437.13

Å³

晶胞参数 a

5.3935

晶胞参数 b

5.2707

晶胞参数 c

15.6375

α 角

89.47

β 角

100.45

γ 角

89.64

组成

元素组成（原子分数）

组成信息

化学式

MgV6O5F19

1.00 · 3.2%

6.00 · 19.4%

5.00 · 16.1%

19.00 · 61.3%

能量与稳定性

凸包上方能量

0.0621

eV/atom

形成能

-2.8754

eV/atom

校正后总能量

-197.2238

原始总能量

-183.6203

电子结构

间接带隙

0.4795

直接带隙

0.4795

费米能级态密度

-0.1117

总磁矩

3.0268

μB

其他信息

原型 ID

AB5C6D19_2_spg1

分解产物

MgVF6 VOF2 VOF3

计算时间

2024-10-10 14:49:36

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: agm005227098).

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 agm005227098
data_agm005227098
_cell_length_a     5.39349
_cell_length_b     5.27072
_cell_length_c     15.63751
_cell_angle_alpha  89.47168
_cell_angle_beta   100.45335
_cell_angle_gamma  89.63906
_cell_volume       437.12628
_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 0.66837 0.24213 0.84864 1.00000
  V1 V 0.04782 0.97353 0.01117 1.00000
  V2 V 0.10967 0.48131 0.33142 1.00000
  V3 V 0.32109 0.05425 0.64968 1.00000
  V4 V 0.54186 0.46318 0.01286 1.00000
  V5 V 0.63816 0.99734 0.33478 1.00000
  V6 V 0.82954 0.51121 0.65391 1.00000
  O1 O 0.04940 0.22712 0.64213 1.00000
  O2 O 0.53889 0.27657 0.63829 1.00000
  O3 O 0.71705 0.20614 0.98875 1.00000
  O4 O 0.29559 0.79186 0.01032 1.00000
  O5 O 0.85359 0.30699 0.31466 1.00000
  F1 F 0.21068 0.28398 0.98580 1.00000
  F2 F 0.11672 0.72569 0.68401 1.00000
  F3 F 0.08352 0.06884 0.11993 1.00000
  F4 F 0.22187 0.42607 0.44327 1.00000
  F5 F 0.39930 0.07109 0.77681 1.00000
  F6 F 0.11097 0.60011 0.22483 1.00000
  F7 F 0.27235 0.91455 0.54560 1.00000
  F8 F 0.49734 0.54311 0.88878 1.00000
  F9 F 0.33172 0.20865 0.30772 1.00000
  F10 F 0.45638 0.70765 0.35314 1.00000
  F11 F 0.61422 0.78096 0.68151 1.00000
  F12 F 0.53003 0.46384 0.12551 1.00000
  F13 F 0.69249 0.09430 0.44411 1.00000
  F14 F 0.86496 0.41600 0.77594 1.00000
  F15 F 0.62499 0.94482 0.22223 1.00000
  F16 F 0.77958 0.59495 0.54355 1.00000
  F17 F 0.92657 0.96349 0.88971 1.00000
  F18 F 0.83025 0.70570 0.03115 1.00000
  F19 F 0.95600 0.79207 0.35909 1.00000

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