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Sc2Re2Au

Alexandria ALEX

Alex-ID: agm005410108 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2Re2Au
Alex-ID
agm005410108
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.86
ų
Cell a
5.3330
Å
Cell b
5.3330
Å
Cell c
5.3330
Å
α angle
121.97
°
β angle
121.97
°
γ angle
86.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Re2Au
Sc
2.00 · 40.0%
Re
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0743
eV/atom
Formation energy
0.5418
eV/atom
Corrected total energy
-38.1279
eV
Raw total energy
-38.1279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9541
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

ScRe2 ScAu

Computed at

2023-03-17 20:35:07.210221

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: agm005410108).

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 agm005410108
data_agm005410108
_cell_length_a     5.33300
_cell_length_b     5.33300
_cell_length_c     5.33300
_cell_angle_alpha  121.96798
_cell_angle_beta   121.96798
_cell_angle_gamma  86.62388
_cell_volume       103.86418
_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 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Re1 Re 0.65269 0.65269 0.00000 1.00000
  Re2 Re 0.34731 0.34731 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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