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HEAS Data Platform · Materials Science Database

Sc8Ni4Ir3Rh

Alexandria ALEX

Alex-ID: agm044507920 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Sc8Ni4Ir3Rh
Alex-ID
agm044507920
Elements
4
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
263.70
ų
Cell a
6.4127
Å
Cell b
6.4127
Å
Cell c
6.4127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Ni4Ir3Rh
Sc
8.00 · 50.0%
Ni
4.00 · 25.0%
Ir
3.00 · 18.8%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7967
eV/atom
Corrected total energy
-120.4699
eV
Raw total energy
-120.4699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_110_spg221

Decomposition

Sc8Ni4Ir3Rh

Computed at

2024-11-29 13:52:08.297292

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: agm044507920).

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 agm044507920
data_agm044507920
_cell_length_a     6.41265
_cell_length_b     6.41265
_cell_length_c     6.41265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.70185
_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 0.25014 0.25014 0.74986 1.00000
  Sc2 Sc 0.25014 0.74986 0.25014 1.00000
  Sc3 Sc 0.25014 0.25014 0.25014 1.00000
  Sc4 Sc 0.74986 0.25014 0.25014 1.00000
  Sc5 Sc 0.25014 0.74986 0.74986 1.00000
  Sc6 Sc 0.74986 0.74986 0.74986 1.00000
  Sc7 Sc 0.74986 0.25014 0.74986 1.00000
  Sc8 Sc 0.74986 0.74986 0.25014 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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