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Sc2Al3Ir

Alexandria ALEX

Alex-ID: agm005685077 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc2Al3Ir
Alex-ID
agm005685077
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.40
ų
Cell a
5.2952
Å
Cell b
5.2952
Å
Cell c
5.2416
Å
α angle
90.02
°
β angle
120.40
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al3Ir
Sc
2.00 · 33.3%
Al
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.7476
eV/atom
Corrected total energy
-37.2466
eV
Raw total energy
-37.2466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
4.1525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sc2Al3Ir

Computed at

2023-08-07 03:30:36.392589

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: agm005685077).

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 agm005685077
data_agm005685077
_cell_length_a     5.29521
_cell_length_b     5.29521
_cell_length_c     5.24159
_cell_angle_alpha  90.02167
_cell_angle_beta   120.39908
_cell_angle_gamma  119.91594
_cell_volume       103.40495
_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 0.74548 0.37250 0.11797 1.00000
  Sc2 Sc 0.25452 0.62750 0.88203 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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