Navigation

HEAS Data Platform · Materials Science Database

Sr3Fe

Alexandria ALEX

Alex-ID: agm005492722 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Fe
Alex-ID
agm005492722
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
309.03
ų
Cell a
11.3445
Å
Cell b
11.3445
Å
Cell c
11.3445
Å
α angle
152.58
°
β angle
152.58
°
γ angle
39.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Fe
Sr
6.00 · 75.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6233
eV/atom
Formation energy
0.6233
eV/atom
Corrected total energy
-22.0759
eV
Raw total energy
-22.0759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
21.0719
Total magnetisation
4.9789
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Fe Sr

Computed at

2023-03-18 22:31:50.997735

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: agm005492722).

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 agm005492722
data_agm005492722
_cell_length_a     11.34449
_cell_length_b     11.34449
_cell_length_c     11.34449
_cell_angle_alpha  152.58189
_cell_angle_beta   152.58189
_cell_angle_gamma  39.16415
_cell_volume       309.03415
_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 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Sr3 Sr 0.75000 0.25000 0.50000 1.00000
  Sr4 Sr 0.25000 0.75000 0.50000 1.00000
  Sr5 Sr 0.12506 0.12506 0.00000 1.00000
  Sr6 Sr 0.87494 0.87494 0.00000 1.00000
  Fe1 Fe 0.36766 0.36766 0.00000 1.00000
  Fe2 Fe 0.63234 0.63234 0.00000 1.00000
Get direct link