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HEAS Data Platform · Materials Science Database

Sc2SiIr

Alexandria ALEX

Alex-ID: agm005708478 · Space group: C2/c (#15)

Basic Information

Formula
Sc2SiIr
Alex-ID
agm005708478
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
159.43
ų
Cell a
5.0255
Å
Cell b
5.1976
Å
Cell c
7.4946
Å
α angle
73.02
°
β angle
70.41
°
γ angle
61.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SiIr
Sc
4.00 · 50.0%
Si
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3349
eV/atom
Formation energy
-0.6194
eV/atom
Corrected total energy
-58.8496
eV
Raw total energy
-58.8496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7598_spg15

Decomposition

ScSiIr Sc5Si3 ScIr

Computed at

2023-07-13 12:45:35.542202

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: agm005708478).

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 agm005708478
data_agm005708478
_cell_length_a     5.02548
_cell_length_b     5.19758
_cell_length_c     7.49456
_cell_angle_alpha  73.02087
_cell_angle_beta   70.41073
_cell_angle_gamma  61.08940
_cell_volume       159.42860
_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 0.18512 0.21612 0.40445 1.00000
  Sc2 Sc 0.81488 0.78388 0.59555 1.00000
  Sc3 Sc 0.19431 0.71612 0.90445 1.00000
  Sc4 Sc 0.80569 0.28388 0.09555 1.00000
  Si1 Si 0.72331 0.75000 0.25000 1.00000
  Si2 Si 0.27669 0.25000 0.75000 1.00000
  Ir1 Ir 0.76811 0.25000 0.75000 1.00000
  Ir2 Ir 0.23189 0.75000 0.25000 1.00000
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