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Sc3Au

Alexandria ALEX

Alex-ID: agm005489542 · Space group: Cmcm (#63)

Basic Information

Formula
Sc3Au
Alex-ID
agm005489542
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
171.97
ų
Cell a
6.3453
Å
Cell b
6.3453
Å
Cell c
5.0310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Au
Sc
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2151
eV/atom
Formation energy
-0.2720
eV/atom
Corrected total energy
-46.7199
eV
Raw total energy
-46.7199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
10.9655
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Sc2Au Sc

Computed at

2023-03-19 03:49:20.563647

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: agm005489542).

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 agm005489542
data_agm005489542
_cell_length_a     6.34534
_cell_length_b     6.34534
_cell_length_c     5.03100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.90233
_cell_volume       171.96747
_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 0.07850 0.92150 0.25000 1.00000
  Sc2 Sc 0.58022 0.90264 0.25000 1.00000
  Sc3 Sc 0.09736 0.41978 0.25000 1.00000
  Sc4 Sc 0.92150 0.07850 0.75000 1.00000
  Sc5 Sc 0.41978 0.09736 0.75000 1.00000
  Sc6 Sc 0.90264 0.58022 0.75000 1.00000
  Au1 Au 0.58450 0.41550 0.25000 1.00000
  Au2 Au 0.41550 0.58450 0.75000 1.00000
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