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Sc4GaIrAu2

Alexandria ALEX

Alex-ID: agm044906363 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4GaIrAu2
Alex-ID
agm044906363
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.46
ų
Cell a
8.2243
Å
Cell b
8.2243
Å
Cell c
8.2243
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4GaIrAu2
Sc
4.00 · 50.0%
Ga
1.00 · 12.5%
Ir
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.8057
eV/atom
Corrected total energy
-50.2169
eV
Raw total energy
-50.2169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.5441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

Sc3GaAu2 Sc3GaIr2 ScAu

Computed at

2025-03-07 09:01:55

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: agm044906363).

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 agm044906363
data_agm044906363
_cell_length_a     8.22430
_cell_length_b     8.22430
_cell_length_c     8.22430
_cell_angle_alpha  33.56416
_cell_angle_beta   33.56416
_cell_angle_gamma  33.56416
_cell_volume       151.45747
_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 0.61864 0.61864 0.61864 1.00000
  Sc2 Sc 0.12978 0.12978 0.12978 1.00000
  Sc3 Sc 0.87022 0.87022 0.87022 1.00000
  Sc4 Sc 0.38136 0.38136 0.38136 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.25832 0.25832 0.25832 1.00000
  Au2 Au 0.74168 0.74168 0.74168 1.00000
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