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ScAl5Ir2

Alexandria ALEX

Alex-ID: agm002249282 · Space group: Immm (#71)

Basic Information

Formula
ScAl5Ir2
Alex-ID
agm002249282
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
128.71
ų
Cell a
3.1155
Å
Cell b
6.6696
Å
Cell c
6.6696
Å
α angle
76.64
°
β angle
76.48
°
γ angle
76.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAl5Ir2
Sc
1.00 · 12.5%
Ir
2.00 · 25.0%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.6897
eV/atom
Corrected total energy
-48.2992
eV
Raw total energy
-48.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2447
eV
DOS at Fermi level
2.3914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Sc2(Al3Ir)3 AlIr

Computed at

2023-03-24 04:09:06.990426

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: agm002249282).

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 agm002249282
data_agm002249282
_cell_length_a     3.11547
_cell_length_b     6.66960
_cell_length_c     6.66960
_cell_angle_alpha  76.63770
_cell_angle_beta   76.47656
_cell_angle_gamma  76.47656
_cell_volume       128.70719
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.74270 0.75723 0.75723 1.00000
  Ir2 Ir 0.25730 0.24277 0.24277 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.64106 0.57121 0.14668 1.00000
  Al3 Al 0.35894 0.42879 0.85332 1.00000
  Al4 Al 0.35894 0.85332 0.42879 1.00000
  Al5 Al 0.64106 0.14668 0.57121 1.00000
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