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Sc2Si3Ir

Alexandria ALEX

Alex-ID: agm037726584 · Space group: Fmmm (#69)

Basic Information

Formula
Sc2Si3Ir
Alex-ID
agm037726584
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
206.30
ų
Cell a
5.4524
Å
Cell b
5.4524
Å
Cell c
8.0319
Å
α angle
68.50
°
β angle
111.50
°
γ angle
94.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Si3Ir
Sc
4.00 · 33.3%
Si
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.7942
eV/atom
Corrected total energy
-85.1161
eV
Raw total energy
-85.1161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.3444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1899_spg71

Decomposition

Sc3Si3Ir Sc5(Si5Ir2)2 ScSi

Computed at

2025-04-14 08:07:57

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: agm037726584).

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 agm037726584
data_agm037726584
_cell_length_a     5.45242
_cell_length_b     5.45242
_cell_length_c     8.03194
_cell_angle_alpha  68.50311
_cell_angle_beta   111.49689
_cell_angle_gamma  94.56785
_cell_volume       206.30375
_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 0.74997 0.74997 0.50000 1.00000
  Sc2 Sc 0.74846 0.74846 0.00000 1.00000
  Sc3 Sc 0.25003 0.25003 0.50000 1.00000
  Sc4 Sc 0.25154 0.25154 0.00000 1.00000
  Si1 Si 0.16611 0.83389 0.83422 1.00000
  Si2 Si 0.33189 0.66811 0.16586 1.00000
  Si3 Si 0.83389 0.16611 0.16578 1.00000
  Si4 Si 0.66811 0.33189 0.83414 1.00000
  Si5 Si 0.83419 0.16581 0.66834 1.00000
  Si6 Si 0.16581 0.83419 0.33166 1.00000
  Ir1 Ir 0.33286 0.66714 0.66569 1.00000
  Ir2 Ir 0.66714 0.33286 0.33431 1.00000
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