CaV4(PO5)4

Alexandria ALEX

Alex-ID: agm005249099 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaV4(PO5)4

Alex-ID

agm005249099

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

353.47

Å³

Cell a

5.2957

Cell b

7.3533

Cell c

10.3677

α angle

70.76

β angle

75.83

γ angle

69.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaV4(PO5)4

1.00 · 3.4%

4.00 · 13.8%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0578

eV/atom

Formation energy

-2.6037

eV/atom

Corrected total energy

-234.7887

Raw total energy

-214.0149

Electronic Structure

Indirect band gap

0.8823

Direct band gap

0.9886

DOS at Fermi level

-0.0443

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB4C4D20_5_spg2

Decomposition

CaV2(PO5)2 VPO5

Computed at

2023-05-12 14:26:28.905299

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: agm005249099).

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 agm005249099
data_agm005249099
_cell_length_a     5.29567
_cell_length_b     7.35334
_cell_length_c     10.36771
_cell_angle_alpha  70.75751
_cell_angle_beta   75.83399
_cell_angle_gamma  69.63783
_cell_volume       353.47492
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.43140 0.79311 0.21901 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.56860 0.20689 0.78099 1.00000
  P1 P 0.19275 0.92237 0.79371 1.00000
  P2 P 0.80725 0.07763 0.20629 1.00000
  P3 P 0.91948 0.53931 0.71545 1.00000
  P4 P 0.08052 0.46069 0.28455 1.00000
  O1 O 0.38785 0.01035 0.82613 1.00000
  O2 O 0.10342 0.98125 0.15074 1.00000
  O3 O 0.71735 0.14964 0.59634 1.00000
  O4 O 0.89291 0.75116 0.61464 1.00000
  O5 O 0.76946 0.05238 0.36451 1.00000
  O6 O 0.81335 0.54415 0.86773 1.00000
  O7 O 0.73015 0.30457 0.13085 1.00000
  O8 O 0.51121 0.68988 0.07447 1.00000
  O9 O 0.89658 0.01875 0.84926 1.00000
  O10 O 0.22420 0.41424 0.70108 1.00000
  O11 O 0.61215 0.98965 0.17387 1.00000
  O12 O 0.25033 0.56053 0.32714 1.00000
  O13 O 0.48879 0.31012 0.92553 1.00000
  O14 O 0.26985 0.69543 0.86915 1.00000
  O15 O 0.77580 0.58576 0.29892 1.00000
  O16 O 0.23054 0.94762 0.63549 1.00000
  O17 O 0.10709 0.24884 0.38536 1.00000
  O18 O 0.28265 0.85036 0.40366 1.00000
  O19 O 0.74967 0.43947 0.67286 1.00000
  O20 O 0.18665 0.45585 0.13227 1.00000

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