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Sc2Re

Alexandria ALEX

Alex-ID: agm005469954 · Space group: Fd-3m (#227)

Basic Information

Formula
Sc2Re
Alex-ID
agm005469954
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
110.15
ų
Cell a
5.3807
Å
Cell b
5.3807
Å
Cell c
5.3807
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Re
Sc
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.8779
eV/atom
Formation energy
0.7043
eV/atom
Corrected total energy
-45.9967
eV
Raw total energy
-45.9967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.8941
Total magnetisation
-0.0067
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

ScRe2 Sc

Computed at

2023-03-21 19:44:31.178964

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: agm005469954).

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 agm005469954
data_agm005469954
_cell_length_a     5.38066
_cell_length_b     5.38066
_cell_length_c     5.38066
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       110.15185
_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
  Sc1 Sc 0.62500 0.62500 0.62500 1.00000
  Sc2 Sc 0.12500 0.62500 0.62500 1.00000
  Sc3 Sc 0.62500 0.12500 0.62500 1.00000
  Sc4 Sc 0.62500 0.62500 0.12500 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.25000 0.25000 0.25000 1.00000
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