CaV4(PO5)4

Alexandria ALEX

Alex-ID: agm005263686 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaV4(PO5)4

Alex-ID

agm005263686

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

354.65

Å³

Cell a

5.4034

Cell b

10.3411

Cell c

7.3496

α angle

69.96

β angle

68.35

γ angle

75.19

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

0.0892

eV/atom

Formation energy

-2.5724

eV/atom

Corrected total energy

-233.8785

Raw total energy

-213.1047

Electronic Structure

Indirect band gap

1.2978

Direct band gap

1.3027

DOS at Fermi level

-0.0038

Total magnetisation

1.9959

μB

Additional Information

Prototype ID

AB4C4D20_3_spg2

Decomposition

CaV2(PO5)2 VPO5

Computed at

2024-10-13 09:56:57

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: agm005263686).

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 agm005263686
data_agm005263686
_cell_length_a     5.40341
_cell_length_b     10.34106
_cell_length_c     7.34955
_cell_angle_alpha  69.96080
_cell_angle_beta   68.35162
_cell_angle_gamma  75.19146
_cell_volume       354.64940
_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 0.75000 0.25000 1.00000
  V1 V 0.03076 0.49033 0.00126 1.00000
  V2 V 0.00000 0.75000 0.25000 1.00000
  V3 V 0.50000 0.25000 0.75000 1.00000
  V4 V 0.96924 0.00967 0.49874 1.00000
  P1 P 0.61190 0.06599 0.18758 1.00000
  P2 P 0.38810 0.43401 0.31242 1.00000
  P3 P 0.35993 0.94556 0.79379 1.00000
  P4 P 0.64008 0.55444 0.70621 1.00000
  O1 O 0.30672 0.06825 0.30434 1.00000
  O2 O 0.22931 0.39704 0.20705 1.00000
  O3 O 0.06606 0.84598 0.38939 1.00000
  O4 O 0.30751 0.83097 0.99982 1.00000
  O5 O 0.26025 0.58033 0.34636 1.00000
  O6 O 0.30332 0.09092 0.82720 1.00000
  O7 O 0.36983 0.32735 0.52335 1.00000
  O8 O 0.17517 0.34970 0.90847 1.00000
  O9 O 0.77069 0.10296 0.29295 1.00000
  O10 O 0.17510 0.92873 0.68565 1.00000
  O11 O 0.69328 0.43175 0.19566 1.00000
  O12 O 0.33727 0.58711 0.82718 1.00000
  O13 O 0.82483 0.15030 0.59153 1.00000
  O14 O 0.63017 0.17265 0.97666 1.00000
  O15 O 0.82490 0.57127 0.81435 1.00000
  O16 O 0.73975 0.91967 0.15364 1.00000
  O17 O 0.69249 0.66903 0.50018 1.00000
  O18 O 0.93394 0.65402 0.11061 1.00000
  O19 O 0.66273 0.91289 0.67282 1.00000
  O20 O 0.69668 0.40908 0.67280 1.00000

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