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Sc2InIr3

Alexandria ALEX

Alex-ID: agm033322018 · Space group: P-3m1 (#164)

Basic Information

Formula
Sc2InIr3
Alex-ID
agm033322018
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
202.19
ų
Cell a
4.5630
Å
Cell b
4.5630
Å
Cell c
11.2129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2InIr3
Sc
4.00 · 33.3%
In
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.7541
eV/atom
Corrected total energy
-93.0812
eV
Raw total energy
-93.0812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

ScInIr2 Sc5InIr6

Computed at

2025-04-15 08:55:05

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: agm033322018).

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 agm033322018
data_agm033322018
_cell_length_a     4.56301
_cell_length_b     4.56301
_cell_length_c     11.21291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.18590
_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
  Sc2 Sc 0.33333 0.66667 0.66994 1.00000
  Sc3 Sc 0.66667 0.33333 0.33006 1.00000
  Sc4 Sc 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33333 0.66667 0.16725 1.00000
  In2 In 0.66667 0.33333 0.83275 1.00000
  Ir1 Ir 0.33333 0.66667 0.91768 1.00000
  Ir2 Ir 0.66667 0.33333 0.57986 1.00000
  Ir3 Ir 0.00000 0.00000 0.25402 1.00000
  Ir4 Ir 0.00000 0.00000 0.74598 1.00000
  Ir5 Ir 0.33333 0.66667 0.42014 1.00000
  Ir6 Ir 0.66667 0.33333 0.08232 1.00000
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