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MgV2(AsO5)2

Alexandria ALEX

Alex-ID: agm019604455 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
MgV2(AsO5)2
Alex-ID
agm019604455
Elements
4
Sites
30
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
381.74
ų
Cell a
7.6889
Å
Cell b
7.5451
Å
Cell c
7.5584
Å
α angle
60.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV2(AsO5)2
Mg
2.00 · 6.7%
V
4.00 · 13.3%
As
4.00 · 13.3%
O
20.00 · 66.7%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-2.2022
eV/atom
Corrected total energy
-223.4907
eV
Raw total energy
-202.7169
eV

Electronic Structure

Indirect band gap
1.7392
eV
Direct band gap
1.8688
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D10_8_spg14

Decomposition

VO2 Mg(AsO3)2

Computed at

2024-09-30 17:17:34.287565

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: agm019604455).

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 agm019604455
data_agm019604455
_cell_length_a     7.68893
_cell_length_b     7.54508
_cell_length_c     7.55839
_cell_angle_alpha  60.52614
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.74047
_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 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  V1 V 0.72884 0.29492 0.24613 1.00000
  V2 V 0.27116 0.70508 0.75387 1.00000
  V3 V 0.77116 0.79492 0.24613 1.00000
  V4 V 0.22884 0.20508 0.75387 1.00000
  As1 As 0.62397 0.99411 0.75446 1.00000
  As2 As 0.87603 0.49411 0.75446 1.00000
  As3 As 0.37603 0.00589 0.24554 1.00000
  As4 As 0.12397 0.50589 0.24554 1.00000
  O1 O 0.26268 0.59926 0.04370 1.00000
  O2 O 0.73381 0.59873 0.55181 1.00000
  O3 O 0.76619 0.09873 0.55181 1.00000
  O4 O 0.50531 0.80951 0.74569 1.00000
  O5 O 0.23732 0.09926 0.04370 1.00000
  O6 O 0.49519 0.19320 0.73225 1.00000
  O7 O 0.23381 0.90127 0.44819 1.00000
  O8 O 0.50481 0.80680 0.26775 1.00000
  O9 O 0.67325 0.49829 0.27551 1.00000
  O10 O 0.82675 0.99829 0.27551 1.00000
  O11 O 0.99519 0.30680 0.26775 1.00000
  O12 O 0.99469 0.30951 0.74569 1.00000
  O13 O 0.32675 0.50171 0.72449 1.00000
  O14 O 0.49469 0.19049 0.25431 1.00000
  O15 O 0.73732 0.40074 0.95630 1.00000
  O16 O 0.17325 0.00171 0.72449 1.00000
  O17 O 0.00481 0.69320 0.73225 1.00000
  O18 O 0.76268 0.90074 0.95630 1.00000
  O19 O 0.26619 0.40127 0.44819 1.00000
  O20 O 0.00531 0.69049 0.25431 1.00000
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