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Sr2ReSb2

Alexandria ALEX

Alex-ID: agm005408137 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2ReSb2
Alex-ID
agm005408137
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.99
ų
Cell a
9.9584
Å
Cell b
9.9584
Å
Cell c
9.9584
Å
α angle
155.86
°
β angle
155.86
°
γ angle
34.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ReSb2
Sr
2.00 · 40.0%
Re
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
1.3746
eV/atom
Formation energy
0.6020
eV/atom
Corrected total energy
-21.0621
eV
Raw total energy
-21.0621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.8898
Total magnetisation
2.7354
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Re SrSb

Computed at

2023-03-17 21:33:35.418418

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: agm005408137).

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 agm005408137
data_agm005408137
_cell_length_a     9.95843
_cell_length_b     9.95843
_cell_length_c     9.95843
_cell_angle_alpha  155.86115
_cell_angle_beta   155.86115
_cell_angle_gamma  34.39992
_cell_volume       164.98988
_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 0.59819 0.59819 0.00000 1.00000
  Sr2 Sr 0.40181 0.40181 0.00000 1.00000
  Re1 Re 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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