SrCoNi(PO4)2

Alexandria ALEX

Alex-ID: agm010933968 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrCoNi(PO4)2

Alex-ID

agm010933968

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

398.65

Å³

Cell a

5.3886

Cell b

8.9089

Cell c

9.1608

α angle

105.46

β angle

108.90

γ angle

79.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCoNi(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.3481

eV/atom

Formation energy

-2.1635

eV/atom

Corrected total energy

-186.4169

Raw total energy

-167.1043

Electronic Structure

Indirect band gap

0.9086

Direct band gap

1.0552

DOS at Fermi level

-0.0832

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

ABCD2E8_112_spg2

Decomposition

Sr2Ni(PO4)2 SrCo2(PO4)2 Ni3(PO4)2

Computed at

2024-10-16 11:25:20.743188

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: agm010933968).

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 agm010933968
data_agm010933968
_cell_length_a     5.38858
_cell_length_b     8.90892
_cell_length_c     9.16076
_cell_angle_alpha  105.45836
_cell_angle_beta   108.90347
_cell_angle_gamma  79.33468
_cell_volume       398.64817
_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 0.37335 0.72543 0.99333 1.00000
  Sr2 Sr 0.62665 0.27457 0.00667 1.00000
  Co1 Co 0.68408 0.14210 0.62788 1.00000
  Co2 Co 0.31592 0.85790 0.37212 1.00000
  Ni1 Ni 0.06676 0.76564 0.59786 1.00000
  Ni2 Ni 0.93324 0.23436 0.40214 1.00000
  P1 P 0.34347 0.14737 0.27818 1.00000
  P2 P 0.65653 0.85263 0.72182 1.00000
  P3 P 0.03956 0.57157 0.23012 1.00000
  P4 P 0.96044 0.42843 0.76988 1.00000
  O1 O 0.94790 0.79239 0.79934 1.00000
  O2 O 0.54646 0.22702 0.24702 1.00000
  O3 O 0.61685 0.03405 0.77977 1.00000
  O4 O 0.90366 0.39935 0.59027 1.00000
  O5 O 0.45354 0.77298 0.75298 1.00000
  O6 O 0.87812 0.05097 0.47233 1.00000
  O7 O 0.12188 0.94903 0.52767 1.00000
  O8 O 0.86373 0.29521 0.81565 1.00000
  O9 O 0.38315 0.96595 0.22023 1.00000
  O10 O 0.13627 0.70479 0.18435 1.00000
  O11 O 0.05210 0.20761 0.20066 1.00000
  O12 O 0.35795 0.18834 0.45881 1.00000
  O13 O 0.64205 0.81166 0.54119 1.00000
  O14 O 0.74872 0.55027 0.13244 1.00000
  O15 O 0.09634 0.60065 0.40973 1.00000
  O16 O 0.25128 0.44973 0.86756 1.00000

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