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Sc3Au2

Alexandria ALEX

Alex-ID: agm005508137 · Space group: Fddd (#70)

Basic Information

Formula
Sc3Au2
Alex-ID
agm005508137
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
203.92
ų
Cell a
8.7871
Å
Cell b
7.8671
Å
Cell c
5.6369
Å
α angle
79.31
°
β angle
61.61
°
γ angle
39.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Au2
Sc
6.00 · 60.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.5360
eV/atom
Corrected total energy
-56.4586
eV
Raw total energy
-56.4586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
11.9217
Total magnetisation
1.5642
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ScAu Sc2Au

Computed at

2023-03-20 13:01:00.117072

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: agm005508137).

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 agm005508137
data_agm005508137
_cell_length_a     8.78705
_cell_length_b     7.86711
_cell_length_c     5.63685
_cell_angle_alpha  79.30911
_cell_angle_beta   61.61416
_cell_angle_gamma  39.07672
_cell_volume       203.91883
_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 0.70931 0.50934 0.29080 1.00000
  Sc2 Sc 0.49056 0.29080 0.50934 1.00000
  Sc3 Sc 0.74066 0.54069 0.75944 1.00000
  Sc4 Sc 0.95920 0.75944 0.54069 1.00000
  Sc5 Sc 0.09998 0.90002 0.90002 1.00000
  Sc6 Sc 0.34998 0.15002 0.15002 1.00000
  Au1 Au 0.15384 0.95362 0.34622 1.00000
  Au2 Au 0.54632 0.34622 0.95362 1.00000
  Au3 Au 0.29638 0.09616 0.70368 1.00000
  Au4 Au 0.90378 0.70368 0.09616 1.00000
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