SrMgCo(PO4)2

Alexandria ALEX

Alex-ID: agm005220026 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrMgCo(PO4)2

Alex-ID

agm005220026

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

382.75

Å³

Cell a

5.5648

Cell b

8.4860

Cell c

10.0247

α angle

120.12

β angle

99.49

γ angle

100.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrMgCo(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.4841

eV/atom

Formation energy

-2.3904

eV/atom

Corrected total energy

-183.9373

Raw total energy

-168.9526

Electronic Structure

Indirect band gap

1.4545

Direct band gap

1.5039

DOS at Fermi level

-0.0001

Total magnetisation

5.9363

μB

Additional Information

Prototype ID

ABCD2E8_34_spg2

Decomposition

SrCo2(PO4)2 Sr19Mg2(PO4)14 Mg3(PO4)2

Computed at

2022-12-13 07:53:02.773812

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: agm005220026).

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 agm005220026
data_agm005220026
_cell_length_a     5.56481
_cell_length_b     8.48600
_cell_length_c     10.02470
_cell_angle_alpha  120.11538
_cell_angle_beta   99.48901
_cell_angle_gamma  100.93662
_cell_volume       382.74771
_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 0.53731 0.73466 0.93901 1.00000
  Sr2 Sr 0.46269 0.26534 0.06099 1.00000
  Mg1 Mg 0.53557 0.88392 0.63335 1.00000
  Mg2 Mg 0.46443 0.11608 0.36665 1.00000
  Co1 Co 0.99425 0.21746 0.57120 1.00000
  Co2 Co 0.00575 0.78254 0.42880 1.00000
  P1 P 0.97650 0.15626 0.24284 1.00000
  P2 P 0.02350 0.84374 0.75716 1.00000
  P3 P 0.40157 0.66751 0.22775 1.00000
  P4 P 0.59843 0.33249 0.77225 1.00000
  O1 O 0.19862 0.89703 0.91758 1.00000
  O2 O 0.26590 0.25160 0.28266 1.00000
  O3 O 0.03588 0.05352 0.78430 1.00000
  O4 O 0.32841 0.37406 0.73724 1.00000
  O5 O 0.73410 0.74840 0.71734 1.00000
  O6 O 0.10189 0.00319 0.38522 1.00000
  O7 O 0.89811 0.99681 0.61478 1.00000
  O8 O 0.53815 0.15259 0.78876 1.00000
  O9 O 0.96412 0.94648 0.21570 1.00000
  O10 O 0.46185 0.84741 0.21124 1.00000
  O11 O 0.80138 0.10297 0.08242 1.00000
  O12 O 0.85773 0.25402 0.38082 1.00000
  O13 O 0.14227 0.74598 0.61918 1.00000
  O14 O 0.34630 0.75168 0.40040 1.00000
  O15 O 0.67159 0.62594 0.26276 1.00000
  O16 O 0.65370 0.24832 0.59960 1.00000

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