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ReSb8

Alexandria ALEX

Alex-ID: agm005504201 · Space group: I4/mmm (#139)

Basic Information

Formula
ReSb8
Alex-ID
agm005504201
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
265.91
ų
Cell a
8.2828
Å
Cell b
8.2828
Å
Cell c
8.2828
Å
α angle
93.57
°
β angle
93.57
°
γ angle
151.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSb8
Re
1.00 · 11.1%
Sb
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4374
eV/atom
Formation energy
0.4374
eV/atom
Corrected total energy
-41.4910
eV
Raw total energy
-41.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_32_spg139

Decomposition

Sb Re

Computed at

2023-03-19 15:04:49.737850

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: agm005504201).

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 agm005504201
data_agm005504201
_cell_length_a     8.28278
_cell_length_b     8.28278
_cell_length_c     8.28278
_cell_angle_alpha  93.56942
_cell_angle_beta   93.56942
_cell_angle_gamma  151.10234
_cell_volume       265.91268
_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
  Sb1 Sb 0.64796 0.35204 0.00000 1.00000
  Sb2 Sb 0.35204 0.64796 0.00000 1.00000
  Sb3 Sb 0.00000 0.73141 0.73141 1.00000
  Sb4 Sb 0.35204 0.35204 0.70407 1.00000
  Sb5 Sb 0.73141 0.00000 0.73141 1.00000
  Sb6 Sb 0.64796 0.64796 0.29593 1.00000
  Sb7 Sb 0.00000 0.26859 0.26859 1.00000
  Sb8 Sb 0.26859 0.00000 0.26859 1.00000
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