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Re3Sb

Alexandria ALEX

Alex-ID: agm005494370 · Space group: I4/mmm (#139)

Basic Information

Formula
Re3Sb
Alex-ID
agm005494370
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.54
ų
Cell a
8.4374
Å
Cell b
8.4374
Å
Cell c
8.4374
Å
α angle
152.07
°
β angle
152.07
°
γ angle
39.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Sb
Re
6.00 · 75.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6989
eV/atom
Formation energy
0.6989
eV/atom
Corrected total energy
-77.3425
eV
Raw total energy
-77.3425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4024
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Sb Re

Computed at

2023-03-21 04:00:05.054466

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: agm005494370).

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 agm005494370
data_agm005494370
_cell_length_a     8.43742
_cell_length_b     8.43742
_cell_length_c     8.43742
_cell_angle_alpha  152.06906
_cell_angle_beta   152.06906
_cell_angle_gamma  39.91246
_cell_volume       131.53585
_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 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  Re3 Re 0.75000 0.25000 0.50000 1.00000
  Re4 Re 0.25000 0.75000 0.50000 1.00000
  Re5 Re 0.86382 0.86382 0.00000 1.00000
  Re6 Re 0.13618 0.13618 0.00000 1.00000
  Sb1 Sb 0.61891 0.61891 0.00000 1.00000
  Sb2 Sb 0.38109 0.38109 0.00000 1.00000
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