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Sc2Re3

Alexandria ALEX

Alex-ID: agm005408066 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Re3
Alex-ID
agm005408066
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
84.46
ų
Cell a
11.6111
Å
Cell b
11.6111
Å
Cell c
11.6111
Å
α angle
14.41
°
β angle
14.41
°
γ angle
14.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Re3
Sc
2.00 · 40.0%
Re
3.00 · 60.0%

Energy & Stability

Energy above hull
0.5080
eV/atom
Formation energy
0.1954
eV/atom
Corrected total energy
-49.0302
eV
Raw total energy
-49.0302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1955
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

ScRe2 Sc

Computed at

2023-03-17 20:53:46.901758

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: agm005408066).

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 agm005408066
data_agm005408066
_cell_length_a     11.61113
_cell_length_b     11.61113
_cell_length_c     11.61113
_cell_angle_alpha  14.41484
_cell_angle_beta   14.41484
_cell_angle_gamma  14.41484
_cell_volume       84.45609
_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 0.40121 0.40121 0.40121 1.00000
  Sc2 Sc 0.59879 0.59879 0.59879 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.19652 0.19652 0.19652 1.00000
  Re3 Re 0.80348 0.80348 0.80348 1.00000
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