Navigation

HEAS Data Platform · Materials Science Database

SrFe2(As2O7)2

Alexandria ALEX

Alex-ID: agm020018352 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrFe2(As2O7)2
Alex-ID
agm020018352
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.52
ų
Cell a
5.0725
Å
Cell b
7.5055
Å
Cell c
8.0394
Å
α angle
89.56
°
β angle
92.82
°
γ angle
107.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe2(As2O7)2
Sr
1.00 · 4.8%
Fe
2.00 · 9.5%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-1.9487
eV/atom
Corrected total energy
-147.5513
eV
Raw total energy
-132.2532
eV

Electronic Structure

Indirect band gap
2.4438
eV
Direct band gap
2.4756
eV
DOS at Fermi level
0.0000
Total magnetisation
9.8954
μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

FeAsO4 Sr(AsO3)2

Computed at

2024-12-28 12:13:32

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: agm020018352).

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 agm020018352
data_agm020018352
_cell_length_a     5.07252
_cell_length_b     7.50555
_cell_length_c     8.03939
_cell_angle_alpha  89.55945
_cell_angle_beta   92.82295
_cell_angle_gamma  107.51810
_cell_volume       291.51807
_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 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  As1 As 0.95228 0.37161 0.24186 1.00000
  As2 As 0.04772 0.62839 0.75814 1.00000
  As3 As 0.39173 0.76883 0.30497 1.00000
  As4 As 0.60827 0.23117 0.69503 1.00000
  O1 O 0.12505 0.84513 0.67332 1.00000
  O2 O 0.87495 0.15487 0.32668 1.00000
  O3 O 0.34185 0.56815 0.78906 1.00000
  O4 O 0.65815 0.43185 0.21094 1.00000
  O5 O 0.11461 0.35062 0.06296 1.00000
  O6 O 0.88539 0.64938 0.93704 1.00000
  O7 O 0.19305 0.53982 0.37073 1.00000
  O8 O 0.49948 0.24305 0.89362 1.00000
  O9 O 0.50052 0.75695 0.10638 1.00000
  O10 O 0.82897 0.09751 0.70636 1.00000
  O11 O 0.17103 0.90249 0.29364 1.00000
  O12 O 0.36012 0.18907 0.54066 1.00000
  O13 O 0.63988 0.81093 0.45934 1.00000
  O14 O 0.80695 0.46018 0.62927 1.00000
Get direct link