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Sc3Ga3Ir2Rh

Alexandria ALEX

Alex-ID: agm033863301 · Space group: P-6 (#174)

Basic Information

Formula
Sc3Ga3Ir2Rh
Alex-ID
agm033863301
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
311.41
ų
Cell a
7.0125
Å
Cell b
7.0125
Å
Cell c
7.3124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ga3Ir2Rh
Sc
6.00 · 33.3%
Ga
6.00 · 33.3%
Ir
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.8518
eV/atom
Corrected total energy
-121.6452
eV
Raw total energy
-121.6452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

Sc3Ir2Rh ScGaIr Sc3(Ga2Rh)2 ScGaRh2

Computed at

2025-01-01 05:21:27

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: agm033863301).

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 agm033863301
data_agm033863301
_cell_length_a     7.01247
_cell_length_b     7.01247
_cell_length_c     7.31242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.41123
_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 0.73380 0.07021 0.50000 1.00000
  Sc2 Sc 0.33641 0.26620 0.50000 1.00000
  Sc3 Sc 0.92979 0.66359 0.50000 1.00000
  Sc4 Sc 0.33673 0.26631 0.00000 1.00000
  Sc5 Sc 0.73369 0.07041 0.00000 1.00000
  Sc6 Sc 0.92959 0.66327 0.00000 1.00000
  Ga1 Ga 0.59578 0.66734 0.25000 1.00000
  Ga2 Ga 0.07156 0.40422 0.25000 1.00000
  Ga3 Ga 0.33266 0.92844 0.25000 1.00000
  Ga4 Ga 0.59578 0.66734 0.75000 1.00000
  Ga5 Ga 0.07156 0.40422 0.75000 1.00000
  Ga6 Ga 0.33266 0.92844 0.75000 1.00000
  Ir1 Ir 0.33333 0.66667 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
  Ir3 Ir 0.66667 0.33333 0.25020 1.00000
  Ir4 Ir 0.66667 0.33333 0.74980 1.00000
  Rh1 Rh 0.00000 0.00000 0.75016 1.00000
  Rh2 Rh 0.00000 0.00000 0.24984 1.00000
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