MgV4(AsO5)4

Alexandria ALEX

Alex-ID: agm021104671 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgV4(AsO5)4

Alex-ID

agm021104671

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

373.17

Å³

Cell a

5.3772

Cell b

7.5703

Cell c

10.4534

α angle

69.74

β angle

77.39

γ angle

70.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgV4(AsO5)4

1.00 · 3.4%

4.00 · 13.8%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0328

eV/atom

Formation energy

-2.0636

eV/atom

Corrected total energy

-215.6747

Raw total energy

-194.9009

Electronic Structure

Indirect band gap

1.3283

Direct band gap

1.4962

DOS at Fermi level

-0.0011

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB4C4D20_2_spg1

Decomposition

V4O9 VAs2O7 Mg(AsO3)2 V2O5

Computed at

2025-02-06 00:40:39

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: agm021104671).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021104671
data_agm021104671
_cell_length_a     5.37716
_cell_length_b     7.57033
_cell_length_c     10.45336
_cell_angle_alpha  69.74457
_cell_angle_beta   77.39024
_cell_angle_gamma  70.21627
_cell_volume       373.17348
_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 0.67607 0.47544 0.28442 1.00000
  V1 V 0.93602 0.98718 0.48479 1.00000
  V2 V 0.03610 0.73675 0.24482 1.00000
  V3 V 0.52063 0.22788 0.74549 1.00000
  V4 V 0.09686 0.49724 0.98474 1.00000
  As1 As 0.47399 0.79042 0.96683 1.00000
  As2 As 0.57625 0.70345 0.53738 1.00000
  As3 As 0.68823 0.21088 0.04177 1.00000
  As4 As 0.27288 0.28475 0.47196 1.00000
  O1 O 0.80781 0.71934 0.91757 1.00000
  O2 O 0.80421 0.76125 0.59503 1.00000
  O3 O 0.98737 0.57922 0.16989 1.00000
  O4 O 0.82767 0.96952 0.11146 1.00000
  O5 O 0.69013 0.68887 0.37214 1.00000
  O6 O 0.72208 0.25060 0.86725 1.00000
  O7 O 0.56005 0.46886 0.62787 1.00000
  O8 O 0.75829 0.08042 0.66884 1.00000
  O9 O 0.32328 0.66661 0.91117 1.00000
  O10 O 0.82364 0.35631 0.08981 1.00000
  O11 O 0.27801 0.87208 0.56047 1.00000
  O12 O 0.59048 0.17721 0.40530 1.00000
  O13 O 0.17964 0.41071 0.85271 1.00000
  O14 O 0.37133 0.03989 0.89401 1.00000
  O15 O 0.01104 0.24897 0.42408 1.00000
  O16 O 0.40196 0.73185 0.14314 1.00000
  O17 O 0.27504 0.52450 0.38155 1.00000
  O18 O 0.04324 0.91725 0.33864 1.00000
  O19 O 0.35407 0.29141 0.09918 1.00000
  O20 O 0.23862 0.25078 0.64518 1.00000

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