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Sc3Si5Ir6

Alexandria ALEX

Alex-ID: agm005703030 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sc3Si5Ir6
Alex-ID
agm005703030
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
429.92
ų
Cell a
4.0034
Å
Cell b
8.7854
Å
Cell c
12.2235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Si5Ir6
Sc
6.00 · 21.4%
Si
10.00 · 35.7%
Ir
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.9850
eV/atom
Corrected total energy
-226.1309
eV
Raw total energy
-226.1309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Sc4Si6Ir7 Sc6Si19Ir30 Si5Ir4

Computed at

2023-06-30 14:12:59.113227

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: agm005703030).

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 agm005703030
data_agm005703030
_cell_length_a     4.00341
_cell_length_b     8.78536
_cell_length_c     12.22350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.91732
_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 0.24291 0.69782 1.00000
  Sc2 Sc 0.50000 0.75709 0.19782 1.00000
  Sc3 Sc 0.50000 0.75709 0.80218 1.00000
  Sc4 Sc 0.00000 0.25771 0.00000 1.00000
  Sc5 Sc 0.50000 0.74229 0.50000 1.00000
  Sc6 Sc 0.00000 0.24291 0.30218 1.00000
  Si1 Si 0.00000 0.53887 0.87919 1.00000
  Si2 Si 0.00000 0.85861 0.65521 1.00000
  Si3 Si 0.00000 0.80923 0.00000 1.00000
  Si4 Si 0.50000 0.46113 0.62081 1.00000
  Si5 Si 0.50000 0.19077 0.50000 1.00000
  Si6 Si 0.00000 0.53887 0.12081 1.00000
  Si7 Si 0.50000 0.46113 0.37919 1.00000
  Si8 Si 0.00000 0.85861 0.34479 1.00000
  Si9 Si 0.50000 0.14139 0.84479 1.00000
  Si10 Si 0.50000 0.14139 0.15521 1.00000
  Ir1 Ir 0.00000 0.98822 0.83643 1.00000
  Ir2 Ir 0.50000 0.01178 0.66357 1.00000
  Ir3 Ir 0.50000 0.40788 0.81541 1.00000
  Ir4 Ir 0.50000 0.61657 1.00000 1.00000
  Ir5 Ir 0.00000 0.38343 0.50000 1.00000
  Ir6 Ir 0.00000 0.59212 0.68459 1.00000
  Ir7 Ir 0.00000 0.59212 0.31541 1.00000
  Ir8 Ir 0.50000 0.96985 0.00000 1.00000
  Ir9 Ir 0.00000 0.98822 0.16357 1.00000
  Ir10 Ir 0.50000 0.40788 0.18459 1.00000
  Ir11 Ir 0.00000 0.03015 0.50000 1.00000
  Ir12 Ir 0.50000 0.01178 0.33643 1.00000
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