CaV2(AsO5)2

Alexandria ALEX

Alex-ID: agm019543359 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula

CaV2(AsO5)2

Alex-ID

agm019543359

Elements

Sites

Space group

Fddd (#70)

Crystal system

orthorhombic

Volume

374.33

Å³

Cell a

10.3121

Cell b

9.2916

Cell c

6.9571

α angle

77.31

β angle

61.53

γ angle

41.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaV2(AsO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0473

eV/atom

Formation energy

-2.2757

eV/atom

Corrected total energy

-226.5130

Raw total energy

-205.7392

Electronic Structure

Indirect band gap

1.4582

Direct band gap

1.4903

DOS at Fermi level

-0.0004

Total magnetisation

3.9997

μB

Additional Information

Prototype ID

AB2C2D10_5_spg70

Decomposition

VO2 Ca(AsO3)2

Computed at

2025-02-05 18:27:43

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: agm019543359).

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 agm019543359
data_agm019543359
_cell_length_a     10.31211
_cell_length_b     9.29163
_cell_length_c     6.95712
_cell_angle_alpha  77.31214
_cell_angle_beta   61.52654
_cell_angle_gamma  41.16132
_cell_volume       374.33244
_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
  Ca1 Ca 0.25000 0.25000 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  V1 V 0.62500 0.62500 0.12500 1.00000
  V2 V 0.62500 0.12500 0.62500 1.00000
  V3 V 0.62500 0.62500 0.62500 1.00000
  V4 V 0.12500 0.62500 0.62500 1.00000
  As1 As 0.79007 0.79007 0.20993 1.00000
  As2 As 0.45993 0.45993 0.04007 1.00000
  As3 As 0.20993 0.20993 0.79007 1.00000
  As4 As 0.04007 0.04007 0.45993 1.00000
  O1 O 0.96251 0.33459 0.02538 1.00000
  O2 O 0.40844 0.40844 0.59156 1.00000
  O3 O 0.87345 0.08719 0.38867 1.00000
  O4 O 0.22462 0.57247 0.28749 1.00000
  O5 O 0.33459 0.96251 0.67753 1.00000
  O6 O 0.37655 0.16281 0.86133 1.00000
  O7 O 0.84156 0.84156 0.65844 1.00000
  O8 O 0.59156 0.59156 0.40844 1.00000
  O9 O 0.65844 0.65844 0.84156 1.00000
  O10 O 0.28749 0.91541 0.22462 1.00000
  O11 O 0.67753 0.02538 0.33459 1.00000
  O12 O 0.57247 0.22462 0.91541 1.00000
  O13 O 0.02538 0.67753 0.96251 1.00000
  O14 O 0.08719 0.87345 0.65069 1.00000
  O15 O 0.59931 0.86133 0.16281 1.00000
  O16 O 0.38867 0.65069 0.87345 1.00000
  O17 O 0.86133 0.59931 0.37655 1.00000
  O18 O 0.65069 0.38867 0.08719 1.00000
  O19 O 0.91541 0.28749 0.57247 1.00000
  O20 O 0.16281 0.37655 0.59931 1.00000

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