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Sr2FeSb2

Alexandria ALEX

Alex-ID: agm005406892 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2FeSb2
Alex-ID
agm005406892
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.24
ų
Cell a
9.7738
Å
Cell b
9.7738
Å
Cell c
9.7738
Å
α angle
154.55
°
β angle
154.55
°
γ angle
36.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2FeSb2
Sr
2.00 · 40.0%
Fe
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9339
eV/atom
Formation energy
0.1613
eV/atom
Corrected total energy
-19.2801
eV
Raw total energy
-19.2801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.7619
Total magnetisation
2.6883
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Fe SrSb

Computed at

2023-03-17 15:47:34.248637

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: agm005406892).

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 agm005406892
data_agm005406892
_cell_length_a     9.77380
_cell_length_b     9.77380
_cell_length_c     9.77380
_cell_angle_alpha  154.54563
_cell_angle_beta   154.54563
_cell_angle_gamma  36.30702
_cell_volume       172.24281
_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 0.60389 0.60389 0.00000 1.00000
  Sr2 Sr 0.39611 0.39611 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
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