V2Co(PO5)2

Alexandria ALEX

Alex-ID: agm005285840 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

V2Co(PO5)2

Alex-ID

agm005285840

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

353.68

Å³

Cell a

7.4506

Cell b

6.4383

Cell c

7.3731

α angle

89.98

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V2Co(PO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.4800

eV/atom

Corrected total energy

-245.9246

Raw total energy

-221.4028

Electronic Structure

Indirect band gap

1.5567

Direct band gap

1.6370

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB2C2D10_13_spg14

Decomposition

V2Co(PO5)2

Computed at

2023-05-14 06:02:34.367569

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: agm005285840).

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 agm005285840
data_agm005285840
_cell_length_a     7.45062
_cell_length_b     6.43831
_cell_length_c     7.37307
_cell_angle_alpha  89.98413
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.68166
_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
  V1 V 0.27804 0.25749 0.16387 1.00000
  V2 V 0.72196 0.74251 0.83613 1.00000
  V3 V 0.22196 0.25749 0.66387 1.00000
  V4 V 0.77804 0.74251 0.33613 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  P1 P 0.87795 0.25098 0.37345 1.00000
  P2 P 0.37795 0.74902 0.12655 1.00000
  P3 P 0.62205 0.25098 0.87345 1.00000
  P4 P 0.12205 0.74902 0.62655 1.00000
  O1 O 0.24865 0.93940 0.12123 1.00000
  O2 O 0.24200 0.55624 0.64583 1.00000
  O3 O 0.49037 0.74068 0.95251 1.00000
  O4 O 0.49546 0.22252 0.70602 1.00000
  O5 O 0.50963 0.25932 0.04749 1.00000
  O6 O 0.75800 0.44376 0.35417 1.00000
  O7 O 0.00963 0.74068 0.45251 1.00000
  O8 O 0.33333 0.23032 0.38954 1.00000
  O9 O 0.25800 0.55624 0.14583 1.00000
  O10 O 0.75135 0.06060 0.87877 1.00000
  O11 O 0.66667 0.76968 0.61046 1.00000
  O12 O 0.99546 0.77748 0.79398 1.00000
  O13 O 0.16667 0.23032 0.88954 1.00000
  O14 O 0.99037 0.25932 0.54749 1.00000
  O15 O 0.74200 0.44376 0.85417 1.00000
  O16 O 0.00454 0.22252 0.20602 1.00000
  O17 O 0.50454 0.77748 0.29398 1.00000
  O18 O 0.74865 0.06060 0.37877 1.00000
  O19 O 0.83333 0.76968 0.11046 1.00000
  O20 O 0.25135 0.93940 0.62123 1.00000

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