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Sc2Al2IrAu

Alexandria ALEX

Alex-ID: agm045183885 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Sc2Al2IrAu
Alex-ID
agm045183885
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
215.96
ų
Cell a
4.3556
Å
Cell b
6.4798
Å
Cell c
7.6521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al2IrAu
Sc
4.00 · 33.3%
Al
4.00 · 33.3%
Ir
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.8683
eV/atom
Corrected total energy
-75.0051
eV
Raw total energy
-75.0051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
5.0988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

Sc3Al3IrAu2 ScAlIr

Computed at

2025-01-03 22:32:55

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: agm045183885).

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 agm045183885
data_agm045183885
_cell_length_a     4.35558
_cell_length_b     6.47975
_cell_length_c     7.65207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.96499
_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 0.50000 0.48392 0.94563 1.00000
  Sc2 Sc 0.50000 0.98392 0.05437 1.00000
  Sc3 Sc 0.00000 0.53312 0.57444 1.00000
  Sc4 Sc 0.00000 0.03312 0.42556 1.00000
  Al1 Al 0.50000 0.33526 0.30588 1.00000
  Al2 Al 0.50000 0.83526 0.69412 1.00000
  Al3 Al 0.00000 0.64921 0.18359 1.00000
  Al4 Al 0.00000 0.14921 0.81641 1.00000
  Ir1 Ir 0.00000 0.76059 0.86399 1.00000
  Ir2 Ir 0.00000 0.26059 0.13601 1.00000
  Au1 Au 0.50000 0.23771 0.63413 1.00000
  Au2 Au 0.50000 0.73771 0.36587 1.00000
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