MgV6O5F19

Alexandria ALEX

Alex-ID: agm005284580 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgV6O5F19

Alex-ID

agm005284580

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

417.89

Å³

晶胞参数 a

5.5206

晶胞参数 b

4.9390

晶胞参数 c

15.6853

α 角

88.96

β 角

102.20

γ 角

91.12

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

0.0546

eV/atom

形成能

-2.8828

eV/atom

校正后总能量

-197.4546

原始总能量

-183.8511

电子结构

间接带隙

1.3269

直接带隙

1.4095

费米能级态密度

-0.0006

总磁矩

3.0000

μB

其他信息

原型 ID

AB5C6D19_5_spg1

分解产物

MgVF6 VOF2 VOF3

计算时间

2024-10-10 17:25:38

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: agm005284580).

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 agm005284580
data_agm005284580
_cell_length_a     5.52060
_cell_length_b     4.93899
_cell_length_c     15.68531
_cell_angle_alpha  88.96377
_cell_angle_beta   102.20383
_cell_angle_gamma  91.12052
_cell_volume       417.89178
_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 0.48893 0.00454 0.49812 1.00000
  V1 V 0.04737 0.94949 0.00685 1.00000
  V2 V 0.17644 0.48426 0.32756 1.00000
  V3 V 0.26425 0.07399 0.65876 1.00000
  V4 V 0.53795 0.45014 0.99055 1.00000
  V5 V 0.70467 0.00602 0.32324 1.00000
  V6 V 0.76649 0.51085 0.66471 1.00000
  O1 O 0.03798 0.29936 0.62820 1.00000
  O2 O 0.52603 0.22648 0.62102 1.00000
  O3 O 0.72252 0.25330 0.95444 1.00000
  O4 O 0.27333 0.74694 0.04289 1.00000
  O5 O 0.94525 0.21435 0.29881 1.00000
  F1 F 0.23309 0.23385 0.95897 1.00000
  F2 F 0.03016 0.80209 0.69311 1.00000
  F3 F 0.04673 0.15581 0.09836 1.00000
  F4 F 0.29025 0.32384 0.43923 1.00000
  F5 F 0.36555 0.14907 0.76963 1.00000
  F6 F 0.12088 0.67389 0.22980 1.00000
  F7 F 0.21332 0.87616 0.55267 1.00000
  F8 F 0.42586 0.66287 0.89906 1.00000
  F9 F 0.44032 0.27866 0.29094 1.00000
  F10 F 0.43098 0.79001 0.37936 1.00000
  F11 F 0.52091 0.72606 0.69648 1.00000
  F12 F 0.55722 0.33288 0.09929 1.00000
  F13 F 0.75248 0.13582 0.44081 1.00000
  F14 F 0.86303 0.37476 0.77014 1.00000
  F15 F 0.58834 0.81438 0.22928 1.00000
  F16 F 0.69251 0.69020 0.55501 1.00000
  F17 F 0.93480 0.84350 0.89823 1.00000
  F18 F 0.77884 0.73271 0.03860 1.00000
  F19 F 0.93779 0.70873 0.37000 1.00000

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