SrCo(PO4)2

Alexandria ALEX

Alex-ID: agm005281683 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrCo(PO4)2

Alex-ID

agm005281683

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

337.78

Å³

Cell a

6.1345

Cell b

7.1665

Cell c

8.8090

α angle

109.19

β angle

103.56

γ angle

102.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCo(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1005

eV/atom

Formation energy

-2.4706

eV/atom

Corrected total energy

-177.8911

Raw total energy

-162.9065

Electronic Structure

Indirect band gap

0.2608

Direct band gap

0.3263

DOS at Fermi level

1.3260

Total magnetisation

5.9049

μB

Additional Information

Prototype ID

ABC2D8_10_spg2

Decomposition

CoPO4 SrCoP2O7 SrO12 Sr(PO3)2

Computed at

2023-05-10 03:39:01.942803

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: agm005281683).

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 agm005281683
data_agm005281683
_cell_length_a     6.13454
_cell_length_b     7.16647
_cell_length_c     8.80904
_cell_angle_alpha  109.19076
_cell_angle_beta   103.55519
_cell_angle_gamma  102.10211
_cell_volume       337.78261
_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 0.26335 0.78218 0.05985 1.00000
  Sr2 Sr 0.73665 0.21782 0.94015 1.00000
  Co1 Co 0.70548 0.81526 0.54074 1.00000
  Co2 Co 0.29452 0.18474 0.45926 1.00000
  P1 P 0.39667 0.40789 0.22135 1.00000
  P2 P 0.60333 0.59211 0.77865 1.00000
  P3 P 0.84803 0.03293 0.30364 1.00000
  P4 P 0.15197 0.96707 0.69636 1.00000
  O1 O 0.83239 0.58840 0.89253 1.00000
  O2 O 0.60085 0.43284 0.15454 1.00000
  O3 O 0.64397 0.79397 0.73797 1.00000
  O4 O 0.94899 0.07337 0.69702 1.00000
  O5 O 0.39915 0.56716 0.84546 1.00000
  O6 O 0.98967 0.74342 0.56193 1.00000
  O7 O 0.01033 0.25658 0.43807 1.00000
  O8 O 0.27973 0.98162 0.87054 1.00000
  O9 O 0.35603 0.20603 0.26203 1.00000
  O10 O 0.72027 0.01838 0.12946 1.00000
  O11 O 0.16761 0.41160 0.10747 1.00000
  O12 O 0.44630 0.59834 0.39527 1.00000
  O13 O 0.55370 0.40166 0.60473 1.00000
  O14 O 0.65741 0.93218 0.36850 1.00000
  O15 O 0.05101 0.92663 0.30298 1.00000
  O16 O 0.34259 0.06782 0.63150 1.00000

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