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Sc3(CuAu2)2

Alexandria ALEX

Alex-ID: agm005686312 · Space group: C2/c (#15)

Basic Information

Formula
Sc3(CuAu2)2
Alex-ID
agm005686312
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
325.31
ų
Cell a
4.9482
Å
Cell b
8.3304
Å
Cell c
8.3304
Å
α angle
74.82
°
β angle
81.27
°
γ angle
81.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(CuAu2)2
Sc
6.00 · 33.3%
Cu
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.5115
eV/atom
Corrected total energy
-90.0555
eV
Raw total energy
-90.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
11.9772
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

ScAu2 Cu ScAu

Computed at

2023-06-28 04:56:48.528125

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: agm005686312).

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 agm005686312
data_agm005686312
_cell_length_a     4.94824
_cell_length_b     8.33043
_cell_length_c     8.33043
_cell_angle_alpha  74.82391
_cell_angle_beta   81.27171
_cell_angle_gamma  81.27172
_cell_volume       325.30824
_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 0.09319 0.95928 0.70377 1.00000
  Sc2 Sc 0.40681 0.29623 0.04072 1.00000
  Sc3 Sc 0.90681 0.04072 0.29623 1.00000
  Sc4 Sc 0.59319 0.70377 0.95928 1.00000
  Sc5 Sc 0.25000 0.37968 0.62032 1.00000
  Sc6 Sc 0.75000 0.62032 0.37968 1.00000
  Cu1 Cu 0.19729 0.72842 0.47555 1.00000
  Cu2 Cu 0.30271 0.52445 0.27158 1.00000
  Cu3 Cu 0.80271 0.27158 0.52445 1.00000
  Cu4 Cu 0.69729 0.47555 0.72842 1.00000
  Au1 Au 0.53221 0.07542 0.80837 1.00000
  Au2 Au 0.96779 0.19163 0.92458 1.00000
  Au3 Au 0.46779 0.92458 0.19163 1.00000
  Au4 Au 0.03221 0.80837 0.07542 1.00000
  Au5 Au 0.66061 0.82783 0.60143 1.00000
  Au6 Au 0.83939 0.39857 0.17217 1.00000
  Au7 Au 0.33939 0.17217 0.39857 1.00000
  Au8 Au 0.16061 0.60143 0.82783 1.00000
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