SrMgFe(PO4)2

Alexandria ALEX

Alex-ID: agm005243519 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrMgFe(PO4)2

Alex-ID

agm005243519

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

353.24

Å³

Cell a

5.5058

Cell b

7.9738

Cell c

8.5398

α angle

108.13

β angle

95.32

γ angle

93.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrMgFe(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0982

eV/atom

Formation energy

-2.8371

eV/atom

Corrected total energy

-198.2299

Raw total energy

-181.5273

Electronic Structure

Indirect band gap

3.4734

Direct band gap

3.4820

DOS at Fermi level

0.0000

Total magnetisation

8.0001

μB

Additional Information

Prototype ID

ABCD2E8_40_spg2

Decomposition

Sr19Mg2(PO4)14 Mg3(PO4)2 Fe3(PO4)2

Computed at

2023-05-11 06:39:25.065911

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: agm005243519).

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 agm005243519
data_agm005243519
_cell_length_a     5.50577
_cell_length_b     7.97380
_cell_length_c     8.53978
_cell_angle_alpha  108.12854
_cell_angle_beta   95.32294
_cell_angle_gamma  93.36669
_cell_volume       353.24292
_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 0.44355 0.76166 0.05574 1.00000
  Sr2 Sr 0.55645 0.23834 0.94426 1.00000
  Mg1 Mg 0.74051 0.05857 0.54993 1.00000
  Mg2 Mg 0.25949 0.94143 0.45007 1.00000
  Fe1 Fe 0.67801 0.62872 0.41864 1.00000
  Fe2 Fe 0.32199 0.37128 0.58136 1.00000
  P1 P 0.96336 0.07906 0.23776 1.00000
  P2 P 0.03664 0.92094 0.76224 1.00000
  P3 P 0.14191 0.42947 0.23150 1.00000
  P4 P 0.85809 0.57053 0.76850 1.00000
  O1 O 0.12554 0.52881 0.76448 1.00000
  O2 O 0.13893 0.21235 0.17760 1.00000
  O3 O 0.89947 0.08842 0.78799 1.00000
  O4 O 0.72101 0.52666 0.89943 1.00000
  O5 O 0.86107 0.78765 0.82240 1.00000
  O6 O 0.70340 0.50214 0.59679 1.00000
  O7 O 0.29660 0.49786 0.40321 1.00000
  O8 O 0.28664 0.94429 0.86060 1.00000
  O9 O 0.10053 0.91158 0.21201 1.00000
  O10 O 0.71336 0.05571 0.13940 1.00000
  O11 O 0.87446 0.47119 0.23552 1.00000
  O12 O 0.56260 0.83964 0.38146 1.00000
  O13 O 0.43740 0.16036 0.61854 1.00000
  O14 O 0.96890 0.16298 0.42944 1.00000
  O15 O 0.27899 0.47334 0.10057 1.00000
  O16 O 0.03110 0.83702 0.57056 1.00000

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