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ReSb2

Alexandria ALEX

Alex-ID: agm005483243 · Space group: C2/m (#12)

Basic Information

Formula
ReSb2
Alex-ID
agm005483243
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.36
ų
Cell a
7.4593
Å
Cell b
7.4593
Å
Cell c
6.5104
Å
α angle
64.06
°
β angle
64.06
°
γ angle
25.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSb2
Re
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
0.1803
eV/atom
Corrected total energy
-40.3039
eV
Raw total energy
-40.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
2.9943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_103_spg12

Decomposition

Sb Re

Computed at

2023-03-22 21:53:29.779477

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: agm005483243).

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 agm005483243
data_agm005483243
_cell_length_a     7.45933
_cell_length_b     7.45933
_cell_length_c     6.51040
_cell_angle_alpha  64.06300
_cell_angle_beta   64.06300
_cell_angle_gamma  25.49405
_cell_volume       139.36227
_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 0.73904 0.73904 0.18725 1.00000
  Re2 Re 0.26096 0.26096 0.81275 1.00000
  Sb1 Sb 0.35318 0.35318 0.33164 1.00000
  Sb2 Sb 0.08516 0.08516 0.22207 1.00000
  Sb3 Sb 0.91484 0.91484 0.77793 1.00000
  Sb4 Sb 0.64682 0.64682 0.66836 1.00000
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