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YSc3(InAu2)4

Alexandria ALEX

Alex-ID: agm048449532 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YSc3(InAu2)4
Alex-ID
agm048449532
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
320.95
ų
Cell a
16.0774
Å
Cell b
16.0774
Å
Cell c
16.0774
Å
α angle
17.31
°
β angle
17.31
°
γ angle
17.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc3(InAu2)4
Y
1.00 · 6.3%
Sc
3.00 · 18.8%
In
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.6143
eV/atom
Corrected total energy
-72.5844
eV
Raw total energy
-72.5844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
11.1438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

ScInAu YInAu In2Au ScAu2

Computed at

2025-04-01 19:55:05

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: agm048449532).

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 agm048449532
data_agm048449532
_cell_length_a     16.07742
_cell_length_b     16.07742
_cell_length_c     16.07742
_cell_angle_alpha  17.30750
_cell_angle_beta   17.30750
_cell_angle_gamma  17.30750
_cell_volume       320.95408
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.74840 0.74840 0.74840 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.25160 0.25160 0.25160 1.00000
  In1 In 0.62609 0.62609 0.62609 1.00000
  In2 In 0.37391 0.37391 0.37391 1.00000
  In3 In 0.87571 0.87571 0.87571 1.00000
  In4 In 0.12429 0.12429 0.12429 1.00000
  Au1 Au 0.93764 0.93764 0.93764 1.00000
  Au2 Au 0.68691 0.68691 0.68691 1.00000
  Au3 Au 0.19148 0.19148 0.19148 1.00000
  Au4 Au 0.43458 0.43458 0.43458 1.00000
  Au5 Au 0.56542 0.56542 0.56542 1.00000
  Au6 Au 0.31309 0.31309 0.31309 1.00000
  Au7 Au 0.80852 0.80852 0.80852 1.00000
  Au8 Au 0.06236 0.06236 0.06236 1.00000
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