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SrReSb2

Alexandria ALEX

Alex-ID: agm002895403 · Space group: I-42d (#122)

Basic Information

Formula
SrReSb2
Alex-ID
agm002895403
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
230.23
ų
Cell a
8.0696
Å
Cell b
8.0696
Å
Cell c
6.7126
Å
α angle
53.05
°
β angle
53.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrReSb2
Re
2.00 · 25.0%
Sr
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6592
eV/atom
Formation energy
0.1570
eV/atom
Corrected total energy
-43.5091
eV
Raw total energy
-43.5091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

SrSb2 Re

Computed at

2016-03-19 05:36:32

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: agm002895403).

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 agm002895403
data_agm002895403
_cell_length_a     8.06955
_cell_length_b     8.06955
_cell_length_c     6.71262
_cell_angle_alpha  53.05319
_cell_angle_beta   53.05319
_cell_angle_gamma  90.00000
_cell_volume       230.22967
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.69747 0.12500 0.25000 1.00000
  Sb2 Sb 0.05253 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.30253 0.75000 1.00000
  Sb4 Sb 0.87500 0.94747 0.75000 1.00000
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