MgV4(PO5)4

Alexandria ALEX

Alex-ID: agm005286170 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgV4(PO5)4

Alex-ID

agm005286170

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

360.54

Å³

Cell a

5.3238

Cell b

7.5076

Cell c

10.3678

α angle

68.47

β angle

102.80

γ angle

109.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgV4(PO5)4

1.00 · 3.4%

4.00 · 13.8%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.1347

eV/atom

Formation energy

-2.4841

eV/atom

Corrected total energy

-230.9126

Raw total energy

-210.1388

Electronic Structure

Indirect band gap

1.0384

Direct band gap

1.0407

DOS at Fermi level

-0.0143

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB4C4D20_4_spg1

Decomposition

MgV2(PO5)2 VPO5

Computed at

2023-05-12 22:54:10.253173

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: agm005286170).

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 agm005286170
data_agm005286170
_cell_length_a     5.32384
_cell_length_b     7.50758
_cell_length_c     10.36784
_cell_angle_alpha  68.47275
_cell_angle_beta   102.79917
_cell_angle_gamma  109.75767
_cell_volume       360.53768
_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 0.42738 0.95565 0.72308 1.00000
  V1 V 0.03123 0.10673 0.39611 1.00000
  V2 V 0.98012 0.28332 0.77437 1.00000
  V3 V 0.48781 0.76005 0.25501 1.00000
  V4 V 0.05347 0.49934 0.02991 1.00000
  P1 P 0.39623 0.19563 0.04242 1.00000
  P2 P 0.65594 0.32832 0.45173 1.00000
  P3 P 0.68307 0.79597 0.97215 1.00000
  P4 P 0.28578 0.68605 0.55565 1.00000
  O1 O 0.69461 0.30812 0.06836 1.00000
  O2 O 0.89693 0.30190 0.40724 1.00000
  O3 O 0.94483 0.44284 0.83918 1.00000
  O4 O 0.73515 0.01882 0.87119 1.00000
  O5 O 0.66484 0.23822 0.61574 1.00000
  O6 O 0.71425 0.78000 0.12652 1.00000
  O7 O 0.64932 0.54313 0.39752 1.00000
  O8 O 0.78274 0.95867 0.31750 1.00000
  O9 O 0.21038 0.27015 0.09252 1.00000
  O10 O 0.87974 0.71353 0.94140 1.00000
  O11 O 0.39867 0.19733 0.38817 1.00000
  O12 O 0.52250 0.80922 0.62485 1.00000
  O13 O 0.20518 0.56899 0.17653 1.00000
  O14 O 0.34709 0.96855 0.12305 1.00000
  O15 O 0.01766 0.73978 0.57303 1.00000
  O16 O 0.30394 0.21489 0.88385 1.00000
  O17 O 0.20367 0.45922 0.62313 1.00000
  O18 O 0.07537 0.93975 0.58775 1.00000
  O19 O 0.38321 0.70762 0.91898 1.00000
  O20 O 0.29387 0.73501 0.39806 1.00000

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