Navigation

HEAS Data Platform · Materials Science Database

SrFe(PO4)2

Alexandria ALEX

Alex-ID: agm002304792 · Space group: C2/m (#12)

Basic Information

Formula
SrFe(PO4)2
Alex-ID
agm002304792
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.15
ų
Cell a
4.7580
Å
Cell b
4.7580
Å
Cell c
7.4040
Å
α angle
86.87
°
β angle
86.87
°
γ angle
66.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe(PO4)2
Sr
1.00 · 8.3%
Fe
1.00 · 8.3%
O
8.00 · 66.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-2.5609
eV/atom
Corrected total energy
-91.3690
eV
Raw total energy
-83.0177
eV

Electronic Structure

Indirect band gap
0.4562
eV
Direct band gap
0.4941
eV
DOS at Fermi level
-0.2000
Total magnetisation
2.0030
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

FePO4 Sr2P2O7 FePO6

Computed at

2019-01-12 13:52:30

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: agm002304792).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002304792
data_agm002304792
_cell_length_a     4.75803
_cell_length_b     4.75803
_cell_length_c     7.40397
_cell_angle_alpha  86.86870
_cell_angle_beta   86.86870
_cell_angle_gamma  66.29404
_cell_volume       153.14714
_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 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.30448 0.30448 0.60346 1.00000
  O2 O 0.69552 0.69552 0.39654 1.00000
  O3 O 0.76772 0.27480 0.19173 1.00000
  O4 O 0.27480 0.76772 0.19173 1.00000
  O5 O 0.76639 0.76639 0.04450 1.00000
  O6 O 0.23228 0.72520 0.80827 1.00000
  O7 O 0.23361 0.23361 0.95550 1.00000
  O8 O 0.72520 0.23228 0.80827 1.00000
  P1 P 0.63420 0.63420 0.20566 1.00000
  P2 P 0.36580 0.36580 0.79434 1.00000
Get direct link