SrCaFe(PO4)2

Alexandria ALEX

Alex-ID: agm005234705 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrCaFe(PO4)2

Alex-ID

agm005234705

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

414.23

Å³

Cell a

5.2986

Cell b

8.6624

Cell c

10.5715

α angle

112.02

β angle

97.15

γ angle

107.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCaFe(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.6829

eV/atom

Formation energy

-2.3347

eV/atom

Corrected total energy

-185.9808

Raw total energy

-169.2782

Electronic Structure

Indirect band gap

1.4161

Direct band gap

1.4311

DOS at Fermi level

-0.0005

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABCD2E8_45_spg2

Decomposition

Sr9Fe(PO4)7 SrFe2(PO4)2 Ca3(PO4)2 Fe

Computed at

2023-05-11 05:47:08.563771

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: agm005234705).

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 agm005234705
data_agm005234705
_cell_length_a     5.29858
_cell_length_b     8.66244
_cell_length_c     10.57149
_cell_angle_alpha  112.02273
_cell_angle_beta   97.14865
_cell_angle_gamma  107.20448
_cell_volume       414.23354
_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 0.19404 0.79609 0.92474 1.00000
  Sr2 Sr 0.80596 0.20391 0.07526 1.00000
  Ca1 Ca 0.76085 0.24025 0.59603 1.00000
  Ca2 Ca 0.23915 0.75975 0.40397 1.00000
  Fe1 Fe 0.35110 0.40801 0.36538 1.00000
  Fe2 Fe 0.64890 0.59199 0.63462 1.00000
  P1 P 0.70421 0.88009 0.24529 1.00000
  P2 P 0.29579 0.11991 0.75471 1.00000
  P3 P 0.34397 0.47899 0.06360 1.00000
  P4 P 0.65603 0.52101 0.93640 1.00000
  O1 O 0.32881 0.04927 0.86668 1.00000
  O2 O 0.37515 0.25082 0.17247 1.00000
  O3 O 0.05127 0.17405 0.74296 1.00000
  O4 O 0.46176 0.59751 0.85995 1.00000
  O5 O 0.62485 0.74918 0.82753 1.00000
  O6 O 0.05384 0.44920 0.29590 1.00000
  O7 O 0.94616 0.55080 0.70410 1.00000
  O8 O 0.58492 0.31335 0.82491 1.00000
  O9 O 0.94873 0.82595 0.25704 1.00000
  O10 O 0.41508 0.68665 0.17509 1.00000
  O11 O 0.67119 0.95073 0.13332 1.00000
  O12 O 0.58451 0.65691 0.48457 1.00000
  O13 O 0.41549 0.34309 0.51543 1.00000
  O14 O 0.64166 0.98186 0.38234 1.00000
  O15 O 0.53824 0.40249 0.14005 1.00000
  O16 O 0.35834 0.01814 0.61766 1.00000

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