Navigation

HEAS Data Platform · Materials Science Database

ScRe

Alexandria ALEX

Alex-ID: agm005469930 · Space group: Cm (#8)

Basic Information

Formula
ScRe
Alex-ID
agm005469930
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.61
ų
Cell a
5.3657
Å
Cell b
5.3657
Å
Cell c
7.4196
Å
α angle
74.20
°
β angle
74.20
°
γ angle
32.35
°

Composition

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

Energy & Stability

Energy above hull
0.2806
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-56.2182
eV
Raw total energy
-56.2182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
5.6671
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_1712_spg8

Decomposition

ScRe2 Sc

Computed at

2023-03-21 20:55:09.769638

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: agm005469930).

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 agm005469930
data_agm005469930
_cell_length_a     5.36567
_cell_length_b     5.36567
_cell_length_c     7.41959
_cell_angle_alpha  74.19517
_cell_angle_beta   74.19517
_cell_angle_gamma  32.35115
_cell_volume       109.61297
_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 0.28782 0.28782 0.36484 1.00000
  Sc2 Sc 0.96774 0.96774 0.58238 1.00000
  Sc3 Sc 0.30057 0.30057 0.95397 1.00000
  Re1 Re 0.03364 0.03364 0.98399 1.00000
  Re2 Re 0.57720 0.57720 0.24725 1.00000
  Re3 Re 0.66636 0.66636 0.70091 1.00000
Get direct link