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HEAS Data Platform · Materials Science Database

MgV6O5F19

Alexandria ALEX

Alex-ID: agm005226771 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgV6O5F19
Alex-ID
agm005226771
Elements
4
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
448.84
ų
Cell a
5.4437
Å
Cell b
5.4249
Å
Cell c
15.4429
Å
α angle
89.54
°
β angle
99.91
°
γ angle
92.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV6O5F19
Mg
1.00 · 3.2%
V
6.00 · 19.4%
O
5.00 · 16.1%
F
19.00 · 61.3%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-2.8818
eV/atom
Corrected total energy
-197.4233
eV
Raw total energy
-183.8198
eV

Electronic Structure

Indirect band gap
0.9231
eV
Direct band gap
0.9491
eV
DOS at Fermi level
-0.0521
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB5C6D19_4_spg1

Decomposition

MgVF6 VOF2 VOF3

Computed at

2024-10-10 15:21:10

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226771).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005226771
data_agm005226771
_cell_length_a     5.44365
_cell_length_b     5.42490
_cell_length_c     15.44289
_cell_angle_alpha  89.53906
_cell_angle_beta   99.90705
_cell_angle_gamma  92.43403
_cell_volume       448.84215
_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 0.98157 0.77083 0.48779 1.00000
  V1 V 0.04658 0.96892 0.00666 1.00000
  V2 V 0.16069 0.50458 0.32070 1.00000
  V3 V 0.34901 0.00198 0.68213 1.00000
  V4 V 0.53518 0.46067 0.99742 1.00000
  V5 V 0.67324 0.03672 0.31846 1.00000
  V6 V 0.84599 0.43587 0.67631 1.00000
  O1 O 0.05284 0.22393 0.66483 1.00000
  O2 O 0.56470 0.27329 0.65944 1.00000
  O3 O 0.70455 0.23891 0.97728 1.00000
  O4 O 0.28695 0.80109 0.02662 1.00000
  O5 O 0.87527 0.28806 0.31263 1.00000
  F1 F 0.21384 0.27692 0.97790 1.00000
  F2 F 0.11593 0.72213 0.68784 1.00000
  F3 F 0.02770 0.09446 0.11138 1.00000
  F4 F 0.17676 0.50513 0.44431 1.00000
  F5 F 0.38371 0.06210 0.79515 1.00000
  F6 F 0.11567 0.58357 0.20975 1.00000
  F7 F 0.25329 0.95455 0.55555 1.00000
  F8 F 0.44492 0.60030 0.89362 1.00000
  F9 F 0.36724 0.22836 0.31987 1.00000
  F10 F 0.45840 0.72202 0.34556 1.00000
  F11 F 0.60575 0.78595 0.68204 1.00000
  F12 F 0.52955 0.43197 0.11180 1.00000
  F13 F 0.74394 0.02232 0.44727 1.00000
  F14 F 0.88461 0.46460 0.79160 1.00000
  F15 F 0.56574 0.93934 0.20784 1.00000
  F16 F 0.80146 0.56167 0.55684 1.00000
  F17 F 0.93679 0.92813 0.89298 1.00000
  F18 F 0.79686 0.71644 0.02783 1.00000
  F19 F 0.95367 0.79519 0.34185 1.00000
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