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Sc4Re3

Alexandria ALEX

Alex-ID: agm005487565 · Space group: P6/mmm (#191)

Basic Information

Formula
Sc4Re3
Alex-ID
agm005487565
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
132.43
ų
Cell a
5.2695
Å
Cell b
5.2695
Å
Cell c
5.5069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Re3
Sc
4.00 · 57.1%
Re
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.1180
eV/atom
Corrected total energy
-63.4962
eV
Raw total energy
-63.4962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7550
Total magnetisation
1.3203
μB

Additional Information

Prototype ID

A3B4_119_spg191

Decomposition

ScRe2 Sc

Computed at

2023-03-18 01:51:40.103675

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: agm005487565).

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 agm005487565
data_agm005487565
_cell_length_a     5.26950
_cell_length_b     5.26950
_cell_length_c     5.50694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.42791
_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 0.24706 1.00000
  Sc2 Sc 0.00000 0.00000 0.75294 1.00000
  Sc3 Sc 0.66667 0.33333 0.50000 1.00000
  Sc4 Sc 0.33333 0.66667 0.50000 1.00000
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.00000 1.00000
  Re3 Re 0.50000 0.00000 0.00000 1.00000
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