MgV6O5F19

Alexandria ALEX

Alex-ID: agm005257306 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgV6O5F19

Alex-ID

agm005257306

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

442.26

Å³

晶胞参数 a

5.4309

晶胞参数 b

5.3894

晶胞参数 c

15.3588

α 角

90.09

β 角

100.27

γ 角

91.08

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

0.0503

eV/atom

形成能

-2.8871

eV/atom

校正后总能量

-197.5875

原始总能量

-183.9840

电子结构

间接带隙

1.0831

直接带隙

1.0831

费米能级态密度

-0.0129

总磁矩

3.0000

μB

其他信息

原型 ID

AB5C6D19_7_spg1

分解产物

MgVF6 VOF2 VOF3

计算时间

2024-10-10 14:40:03

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: agm005257306).

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 agm005257306
data_agm005257306
_cell_length_a     5.43094
_cell_length_b     5.38937
_cell_length_c     15.35884
_cell_angle_alpha  90.09007
_cell_angle_beta   100.26934
_cell_angle_gamma  91.07920
_cell_volume       442.25813
_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 0.48624 0.73871 0.48819 1.00000
  V1 V 0.05652 0.95177 0.00601 1.00000
  V2 V 0.12408 0.48766 0.32021 1.00000
  V3 V 0.32263 0.06822 0.67213 1.00000
  V4 V 0.54440 0.44358 0.99520 1.00000
  V5 V 0.66026 0.01716 0.32171 1.00000
  V6 V 0.84081 0.50669 0.67863 1.00000
  O1 O 0.05484 0.23236 0.65608 1.00000
  O2 O 0.54587 0.28411 0.66078 1.00000
  O3 O 0.71307 0.21928 0.97115 1.00000
  O4 O 0.30057 0.78207 0.02992 1.00000
  O5 O 0.86066 0.29565 0.32078 1.00000
  F1 F 0.22498 0.26034 0.98004 1.00000
  F2 F 0.12075 0.72781 0.67967 1.00000
  F3 F 0.02615 0.07954 0.11041 1.00000
  F4 F 0.23182 0.47987 0.44800 1.00000
  F5 F 0.38295 0.04195 0.78842 1.00000
  F6 F 0.13257 0.58079 0.21012 1.00000
  F7 F 0.29387 0.94152 0.55265 1.00000
  F8 F 0.43910 0.58345 0.89147 1.00000
  F9 F 0.35673 0.21278 0.31089 1.00000
  F10 F 0.45220 0.71402 0.35068 1.00000
  F11 F 0.62935 0.78396 0.68237 1.00000
  F12 F 0.55775 0.41224 0.11113 1.00000
  F13 F 0.68189 0.02509 0.44612 1.00000
  F14 F 0.89338 0.44898 0.79266 1.00000
  F15 F 0.58763 0.92573 0.21099 1.00000
  F16 F 0.76070 0.55667 0.55124 1.00000
  F17 F 0.96104 0.90896 0.89080 1.00000
  F18 F 0.80579 0.69920 0.02253 1.00000
  F19 F 0.95141 0.80235 0.34009 1.00000

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