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Sc8Ni3Ir3Ru

Alexandria ALEX

Alex-ID: agm063139564 · Space group: Pm-3m (#221)

Basic Information

Formula
Sc8Ni3Ir3Ru
Alex-ID
agm063139564
Elements
4
Sites
15
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
262.73
ų
Cell a
6.4048
Å
Cell b
6.4048
Å
Cell c
6.4048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Ni3Ir3Ru
Sc
8.00 · 53.3%
Ni
3.00 · 20.0%
Ir
3.00 · 20.0%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.7308
eV/atom
Corrected total energy
-114.8250
eV
Raw total energy
-114.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0686
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C3D8_32_spg166

Decomposition

Sc8Ni4Ir3Ru Sc2NiRu Sc11Ir4 Sc6NiIr3Ru2

Computed at

2025-01-25 03:15:53

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: agm063139564).

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 agm063139564
data_agm063139564
_cell_length_a     6.40478
_cell_length_b     6.40478
_cell_length_c     6.40478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.73140
_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 0.25177 0.74823 0.74823 1.00000
  Sc2 Sc 0.74823 0.25177 0.25177 1.00000
  Sc3 Sc 0.74823 0.25177 0.74823 1.00000
  Sc4 Sc 0.25177 0.74823 0.25177 1.00000
  Sc5 Sc 0.25177 0.25177 0.25177 1.00000
  Sc6 Sc 0.74823 0.74823 0.74823 1.00000
  Sc7 Sc 0.74823 0.74823 0.25177 1.00000
  Sc8 Sc 0.25177 0.25177 0.74823 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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