SrCaV(PO4)2

Alexandria ALEX

Alex-ID: agm005222672 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrCaV(PO4)2

Alex-ID

agm005222672

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

350.72

Å³

Cell a

5.8083

Cell b

6.8857

Cell c

9.5549

α angle

79.17

β angle

110.02

γ angle

99.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCaV(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.2280

eV/atom

Formation energy

-2.8554

eV/atom

Corrected total energy

-200.8308

Raw total energy

-186.2301

Electronic Structure

Indirect band gap

0.9137

Direct band gap

1.0404

DOS at Fermi level

-0.0714

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABCD2E8_89_spg2

Decomposition

Ca9V(PO4)7 SrV2P2O9 Sr9V(PO4)7 V2O3 V12P7

Computed at

2024-10-09 17:49:55

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: agm005222672).

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 agm005222672
data_agm005222672
_cell_length_a     5.80830
_cell_length_b     6.88573
_cell_length_c     9.55495
_cell_angle_alpha  79.16926
_cell_angle_beta   110.02154
_cell_angle_gamma  99.25712
_cell_volume       350.71867
_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
  Sr1 Sr 0.24342 0.74222 0.04526 1.00000
  Sr2 Sr 0.75658 0.25778 0.95474 1.00000
  Ca1 Ca 0.99798 0.77245 0.62973 1.00000
  Ca2 Ca 0.00202 0.22755 0.37027 1.00000
  V1 V 0.54860 0.15630 0.58088 1.00000
  V2 V 0.45140 0.84370 0.41912 1.00000
  P1 P 0.40989 0.25763 0.21170 1.00000
  P2 P 0.59011 0.74237 0.78830 1.00000
  P3 P 0.84988 0.75523 0.24734 1.00000
  P4 P 0.15012 0.24477 0.75266 1.00000
  O1 O 0.81440 0.64547 0.90554 1.00000
  O2 O 0.65013 0.33856 0.17568 1.00000
  O3 O 0.62797 0.97423 0.78550 1.00000
  O4 O 0.89515 0.33167 0.70040 1.00000
  O5 O 0.34987 0.66144 0.82432 1.00000
  O6 O 0.74752 0.03659 0.50204 1.00000
  O7 O 0.25248 0.96341 0.49796 1.00000
  O8 O 0.14608 0.02459 0.82434 1.00000
  O9 O 0.37203 0.02577 0.21450 1.00000
  O10 O 0.85392 0.97541 0.17566 1.00000
  O11 O 0.18560 0.35453 0.09446 1.00000
  O12 O 0.42066 0.31259 0.36596 1.00000
  O13 O 0.57934 0.68741 0.63404 1.00000
  O14 O 0.73087 0.70834 0.37546 1.00000
  O15 O 0.10485 0.66833 0.29960 1.00000
  O16 O 0.26913 0.29166 0.62454 1.00000

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