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ScRe2

Alexandria ALEX

Alex-ID: agm005443389 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ScRe2
Alex-ID
agm005443389
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
98.50
ų
Cell a
4.6718
Å
Cell b
4.6718
Å
Cell c
5.2110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScRe2
Sc
2.00 · 33.3%
Re
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7418
eV/atom
Formation energy
0.3944
eV/atom
Corrected total energy
-60.0889
eV
Raw total energy
-60.0889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5115
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2_spg194

Decomposition

ScRe2

Computed at

2023-03-21 20:45:16.850987

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: agm005443389).

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 agm005443389
data_agm005443389
_cell_length_a     4.67178
_cell_length_b     4.67178
_cell_length_c     5.21098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.49508
_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 0.33333 0.66667 0.75000 1.00000
  Sc2 Sc 0.66667 0.33333 0.25000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Re3 Re 0.33333 0.66667 0.25000 1.00000
  Re4 Re 0.66667 0.33333 0.75000 1.00000
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