Navigation

HEAS Data Platform · Materials Science Database

Sr2VCoPO3

Alexandria ALEX

Alex-ID: agm010868617 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Sr2VCoPO3
Alex-ID
agm010868617
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
240.59
ų
Cell a
3.9445
Å
Cell b
3.9445
Å
Cell c
15.4632
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2VCoPO3
Sr
4.00 · 25.0%
V
2.00 · 12.5%
Co
2.00 · 12.5%
P
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
-2.1109
eV/atom
Corrected total energy
-113.5869
eV
Raw total energy
-102.2612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
3.7470
Total magnetisation
5.2537
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

Sr10P6O25 VCoP Sr16V8O31 VCo3 SrO

Computed at

2024-03-07 10:59:30.590311

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: agm010868617).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010868617
data_agm010868617
_cell_length_a     3.94451
_cell_length_b     3.94451
_cell_length_c     15.46319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.59374
_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 0.00000 0.50000 0.82359 1.00000
  Sr2 Sr 0.50000 0.00000 0.17641 1.00000
  Sr3 Sr 0.00000 0.50000 0.58563 1.00000
  Sr4 Sr 0.50000 0.00000 0.41437 1.00000
  V1 V 0.50000 0.00000 0.70161 1.00000
  V2 V 0.00000 0.50000 0.29839 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.93411 1.00000
  P2 P 0.00000 0.50000 0.06589 1.00000
  O1 O 0.00000 0.00000 0.71914 1.00000
  O2 O 0.50000 0.50000 0.71914 1.00000
  O3 O 0.50000 0.50000 0.28086 1.00000
  O4 O 0.00000 0.00000 0.28086 1.00000
  O5 O 0.50000 0.00000 0.57155 1.00000
  O6 O 0.00000 0.50000 0.42845 1.00000
Get direct link