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Sc3AlAu2

Alexandria ALEX

Alex-ID: agm035014257 · Space group: C2/m (#12)

Basic Information

Formula
Sc3AlAu2
Alex-ID
agm035014257
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.77
ų
Cell a
7.6606
Å
Cell b
7.6606
Å
Cell c
8.2778
Å
α angle
56.26
°
β angle
123.74
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AlAu2
Sc
6.00 · 50.0%
Al
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.6757
eV/atom
Corrected total energy
-66.6983
eV
Raw total energy
-66.6983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
8.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

ScAlAu Sc2Au

Computed at

2025-04-13 12:40:51

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: agm035014257).

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 agm035014257
data_agm035014257
_cell_length_a     7.66062
_cell_length_b     7.66062
_cell_length_c     8.27780
_cell_angle_alpha  56.26173
_cell_angle_beta   123.73827
_cell_angle_gamma  143.03807
_cell_volume       236.77115
_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 0.07815 0.92185 0.74715 1.00000
  Sc2 Sc 0.24905 0.75095 0.25524 1.00000
  Sc3 Sc 0.92185 0.07815 0.25285 1.00000
  Sc4 Sc 0.58188 0.41812 0.24938 1.00000
  Sc5 Sc 0.41812 0.58188 0.75062 1.00000
  Sc6 Sc 0.75095 0.24905 0.74476 1.00000
  Al1 Al 0.32847 0.67153 0.99675 1.00000
  Al2 Al 0.67153 0.32847 0.00325 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.82647 0.17353 0.47566 1.00000
  Au4 Au 0.17353 0.82647 0.52434 1.00000
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