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ScRe

Alexandria ALEX

Alex-ID: agm005444997 · Space group: C2/m (#12)

Basic Information

Formula
ScRe
Alex-ID
agm005444997
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.89
ų
Cell a
5.3472
Å
Cell b
5.3472
Å
Cell c
7.1319
Å
α angle
70.27
°
β angle
70.27
°
γ angle
34.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScRe
Sc
3.00 · 50.0%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2460
eV/atom
Formation energy
-0.0145
eV/atom
Corrected total energy
-56.4260
eV
Raw total energy
-56.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
6.0221
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

ScRe2 Sc

Computed at

2023-03-21 20:56:11.461919

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: agm005444997).

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 agm005444997
data_agm005444997
_cell_length_a     5.34721
_cell_length_b     5.34721
_cell_length_c     7.13187
_cell_angle_alpha  70.27490
_cell_angle_beta   70.27490
_cell_angle_gamma  34.44076
_cell_volume       107.88767
_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 0.17179 0.17179 0.20501 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.82821 0.82821 0.79499 1.00000
  Re1 Re 0.16014 0.16014 0.63788 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Re3 Re 0.83986 0.83986 0.36212 1.00000
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