MgV6O5F19

Alexandria ALEX

Alex-ID: agm005246353 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgV6O5F19

Alex-ID

agm005246353

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

440.88

Å³

晶胞参数 a

5.4283

晶胞参数 b

5.3575

晶胞参数 c

15.4307

α 角

90.19

β 角

100.69

γ 角

88.87

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

0.0543

eV/atom

形成能

-2.8832

eV/atom

校正后总能量

-197.4660

原始总能量

-183.8625

电子结构

间接带隙

0.8713

直接带隙

0.9073

费米能级态密度

-0.1296

总磁矩

3.0000

μB

其他信息

原型 ID

AB5C6D19_1_spg1

分解产物

MgVF6 VOF2 VOF3

计算时间

2024-10-10 13:23:51

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: agm005246353).

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 agm005246353
data_agm005246353
_cell_length_a     5.42825
_cell_length_b     5.35752
_cell_length_c     15.43070
_cell_angle_alpha  90.19039
_cell_angle_beta   100.68800
_cell_angle_gamma  88.86867
_cell_volume       440.88412
_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 0.15089 0.75453 0.81479 1.00000
  V1 V 0.04897 0.97393 0.01660 1.00000
  V2 V 0.11351 0.46321 0.32996 1.00000
  V3 V 0.34247 0.01045 0.65411 1.00000
  V4 V 0.53733 0.47230 0.00930 1.00000
  V5 V 0.64407 0.98204 0.33401 1.00000
  V6 V 0.82003 0.44883 0.65193 1.00000
  O1 O 0.03553 0.22476 0.64231 1.00000
  O2 O 0.54481 0.29274 0.64916 1.00000
  O3 O 0.72827 0.25550 0.98398 1.00000
  O4 O 0.28188 0.76123 0.02578 1.00000
  O5 O 0.86810 0.28267 0.31397 1.00000
  F1 F 0.24378 0.27207 0.99021 1.00000
  F2 F 0.13496 0.71819 0.68222 1.00000
  F3 F 0.03634 0.09575 0.12469 1.00000
  F4 F 0.22969 0.42117 0.44432 1.00000
  F5 F 0.35355 0.03563 0.77763 1.00000
  F6 F 0.11041 0.58684 0.22377 1.00000
  F7 F 0.27398 0.92503 0.54320 1.00000
  F8 F 0.42417 0.57675 0.88767 1.00000
  F9 F 0.34948 0.20916 0.30737 1.00000
  F10 F 0.45345 0.71073 0.35384 1.00000
  F11 F 0.63660 0.79951 0.67947 1.00000
  F12 F 0.57324 0.42611 0.12354 1.00000
  F13 F 0.70304 0.08392 0.44535 1.00000
  F14 F 0.91034 0.47981 0.77651 1.00000
  F15 F 0.62375 0.92642 0.22031 1.00000
  F16 F 0.77727 0.58419 0.54637 1.00000
  F17 F 0.96084 0.93632 0.88606 1.00000
  F18 F 0.76962 0.73586 0.02358 1.00000
  F19 F 0.95056 0.76685 0.35941 1.00000

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