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HEAS Data Platform · Materials Science Database

MgVAsO5

Alexandria ALEX

Alex-ID: agm027658656 · Space group: C2/c (#15)

Basic Information

Formula
MgVAsO5
Alex-ID
agm027658656
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.53
ų
Cell a
5.6986
Å
Cell b
5.6986
Å
Cell c
7.1720
Å
α angle
71.97
°
β angle
108.03
°
γ angle
83.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVAsO5
Mg
2.00 · 12.5%
V
2.00 · 12.5%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-2.3353
eV/atom
Corrected total energy
-117.6724
eV
Raw total energy
-107.2854
eV

Electronic Structure

Indirect band gap
1.3243
eV
Direct band gap
1.5137
eV
DOS at Fermi level
-0.0014
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

Mg3(AsO4)2 VO2 As2O3 V3O5

Computed at

2025-04-01 08:13:24

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: agm027658656).

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 agm027658656
data_agm027658656
_cell_length_a     5.69862
_cell_length_b     5.69862
_cell_length_c     7.17196
_cell_angle_alpha  71.97356
_cell_angle_beta   108.02644
_cell_angle_gamma  83.11553
_cell_volume       204.52527
_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 0.80715 0.80715 0.75000 1.00000
  Mg2 Mg 0.19285 0.19285 0.25000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  As1 As 0.13758 0.13758 0.75000 1.00000
  As2 As 0.86242 0.86242 0.25000 1.00000
  O1 O 0.25763 0.23978 0.55462 1.00000
  O2 O 0.23978 0.25763 0.94538 1.00000
  O3 O 0.74237 0.76022 0.44538 1.00000
  O4 O 0.76022 0.74237 0.05462 1.00000
  O5 O 0.81335 0.19150 0.15124 1.00000
  O6 O 0.19150 0.81335 0.34876 1.00000
  O7 O 0.18665 0.80850 0.84876 1.00000
  O8 O 0.80850 0.18665 0.65124 1.00000
  O9 O 0.41948 0.41948 0.25000 1.00000
  O10 O 0.58052 0.58052 0.75000 1.00000
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