Navigation

HEAS Data Platform · Materials Science Database

Sc3Ir2

Alexandria ALEX

Alex-ID: agm005507415 · Space group: Fddd (#70)

Basic Information

Formula
Sc3Ir2
Alex-ID
agm005507415
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
182.54
ų
Cell a
8.4808
Å
Cell b
7.5024
Å
Cell c
5.5165
Å
α angle
79.70
°
β angle
60.50
°
γ angle
39.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ir2
Sc
6.00 · 60.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
-0.6886
eV/atom
Corrected total energy
-80.3193
eV
Raw total energy
-80.3193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.6294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Sc6Ir5 Sc5Ir3

Computed at

2023-03-20 12:48:52.182779

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: agm005507415).

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 agm005507415
data_agm005507415
_cell_length_a     8.48076
_cell_length_b     7.50236
_cell_length_c     5.51653
_cell_angle_alpha  79.70423
_cell_angle_beta   60.50378
_cell_angle_gamma  39.79199
_cell_volume       182.53951
_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 0.61719 0.61719 0.38281 1.00000
  Sc2 Sc 0.38281 0.38281 0.61719 1.00000
  Sc3 Sc 0.63281 0.63281 0.86719 1.00000
  Sc4 Sc 0.86719 0.86719 0.63281 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sc6 Sc 0.25000 0.25000 0.25000 1.00000
  Ir1 Ir 0.05704 0.05704 0.44296 1.00000
  Ir2 Ir 0.44296 0.44296 0.05704 1.00000
  Ir3 Ir 0.19296 0.19296 0.80704 1.00000
  Ir4 Ir 0.80704 0.80704 0.19296 1.00000
Get direct link