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Ga10IrRh4

Alexandria ALEX

Alex-ID: agm006011271 · Space group: R-3m (#166)

Basic Information

Formula
Ga10IrRh4
Alex-ID
agm006011271
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.36
ų
Cell a
4.2240
Å
Cell b
4.2240
Å
Cell c
16.8969
Å
α angle
82.82
°
β angle
82.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga10IrRh4
Ga
10.00 · 66.7%
Ir
1.00 · 6.7%
Rh
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.4452
eV/atom
Corrected total energy
-75.2374
eV
Raw total energy
-75.2374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Ga3Ir Ga17Rh10 Ga3Rh

Computed at

2023-08-08 04:09:11.578508

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: agm006011271).

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 agm006011271
data_agm006011271
_cell_length_a     4.22404
_cell_length_b     4.22404
_cell_length_c     16.89692
_cell_angle_alpha  82.81956
_cell_angle_beta   82.81956
_cell_angle_gamma  60.00000
_cell_volume       258.35880
_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
  Ga1 Ga 0.94898 0.94898 0.15305 1.00000
  Ga2 Ga 0.14907 0.14907 0.55279 1.00000
  Ga3 Ga 0.54898 0.54898 0.35305 1.00000
  Ga4 Ga 0.34931 0.34931 0.95208 1.00000
  Ga5 Ga 0.74947 0.74947 0.75159 1.00000
  Ga6 Ga 0.65069 0.65069 0.04792 1.00000
  Ga7 Ga 0.85093 0.85093 0.44721 1.00000
  Ga8 Ga 0.25053 0.25053 0.24841 1.00000
  Ga9 Ga 0.05102 0.05102 0.84695 1.00000
  Ga10 Ga 0.45102 0.45102 0.64695 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.40020 0.40020 0.79941 1.00000
  Rh2 Rh 0.80016 0.80016 0.59951 1.00000
  Rh3 Rh 0.19984 0.19984 0.40049 1.00000
  Rh4 Rh 0.59980 0.59980 0.20059 1.00000
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