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Sc5Re3

Alexandria ALEX

Alex-ID: agm005493382 · Space group: Cmmm (#65)

Basic Information

Formula
Sc5Re3
Alex-ID
agm005493382
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
148.03
ų
Cell a
5.8610
Å
Cell b
5.8610
Å
Cell c
4.4383
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Re3
Sc
5.00 · 62.5%
Re
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2777
eV/atom
Formation energy
0.0823
eV/atom
Corrected total energy
-68.3434
eV
Raw total energy
-68.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.6218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

ScRe2 Sc

Computed at

2023-03-19 03:52:20.762701

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: agm005493382).

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 agm005493382
data_agm005493382
_cell_length_a     5.86099
_cell_length_b     5.86099
_cell_length_c     4.43830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.84692
_cell_volume       148.03046
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.70769 0.70769 0.50000 1.00000
  Sc5 Sc 0.29231 0.29231 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.78464 0.21536 0.50000 1.00000
  Re3 Re 0.21536 0.78464 0.50000 1.00000
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