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HEAS Data Platform · Materials Science Database

MgV6O11F

Alexandria ALEX

Alex-ID: agm005276959 · Space group: P1 (#1)

Basic Information

Formula
MgV6O11F
Alex-ID
agm005276959
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.09
ų
Cell a
5.1463
Å
Cell b
5.1276
Å
Cell c
8.6695
Å
α angle
89.02
°
β angle
88.65
°
γ angle
78.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV6O11F
Mg
1.00 · 5.3%
V
6.00 · 31.6%
O
11.00 · 57.9%
F
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-2.4933
eV/atom
Corrected total energy
-159.6397
eV
Raw total energy
-141.8225
eV

Electronic Structure

Indirect band gap
0.9474
eV
Direct band gap
1.1128
eV
DOS at Fermi level
-0.0199
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC6D11_12_spg1

Decomposition

V3O5 MgVO3 MgF2 VO2

Computed at

2023-05-07 23:54:27.923163

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: agm005276959).

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 agm005276959
data_agm005276959
_cell_length_a     5.14629
_cell_length_b     5.12759
_cell_length_c     8.66953
_cell_angle_alpha  89.02029
_cell_angle_beta   88.64690
_cell_angle_gamma  78.49357
_cell_volume       224.09390
_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 0.93331 0.53950 0.66779 1.00000
  V1 V 0.02401 0.01910 0.02123 1.00000
  V2 V 0.99137 0.98668 0.33920 1.00000
  V3 V 0.03033 0.00990 0.66852 1.00000
  V4 V 0.59013 0.58155 0.16823 1.00000
  V5 V 0.43582 0.41920 0.85501 1.00000
  V6 V 0.43290 0.42494 0.49100 1.00000
  O1 O 0.16844 0.16063 0.16311 1.00000
  O2 O 0.18472 0.22294 0.50126 1.00000
  O3 O 0.15294 0.21361 0.83421 1.00000
  O4 O 0.69908 0.30354 0.01451 1.00000
  O5 O 0.69746 0.31519 0.33339 1.00000
  O6 O 0.68223 0.30548 0.66768 1.00000
  O7 O 0.32931 0.70130 0.00491 1.00000
  O8 O 0.32673 0.69264 0.33412 1.00000
  O9 O 0.28666 0.66068 0.66576 1.00000
  O10 O 0.82105 0.80349 0.16581 1.00000
  O11 O 0.84883 0.83853 0.51574 1.00000
  F1 F 0.85079 0.81499 0.83851 1.00000
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