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Re2Sb

Alexandria ALEX

Alex-ID: agm005444922 · Space group: C2/m (#12)

Basic Information

Formula
Re2Sb
Alex-ID
agm005444922
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.20
ų
Cell a
5.1428
Å
Cell b
5.1428
Å
Cell c
7.1404
Å
α angle
74.48
°
β angle
74.48
°
γ angle
34.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Sb
Re
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4130
eV/atom
Formation energy
0.4130
eV/atom
Corrected total energy
-55.5594
eV
Raw total energy
-55.5594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.6451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1900_spg2

Decomposition

Sb Re

Computed at

2023-03-22 21:54:55.108193

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: agm005444922).

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 agm005444922
data_agm005444922
_cell_length_a     5.14279
_cell_length_b     5.14279
_cell_length_c     7.14044
_cell_angle_alpha  74.48014
_cell_angle_beta   74.48014
_cell_angle_gamma  34.70185
_cell_volume       103.20382
_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 0.21865 0.21865 0.84847 1.00000
  Re2 Re 0.84849 0.84849 0.53121 1.00000
  Re3 Re 0.78135 0.78135 0.15153 1.00000
  Re4 Re 0.15151 0.15151 0.46879 1.00000
  Sb1 Sb 0.50183 0.50183 0.21861 1.00000
  Sb2 Sb 0.49817 0.49817 0.78139 1.00000
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