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Ga6Ir2Rh

Alexandria ALEX

Alex-ID: agm005751167 · Space group: P-3m1 (#164)

Basic Information

Formula
Ga6Ir2Rh
Alex-ID
agm005751167
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
156.66
ų
Cell a
4.1911
Å
Cell b
4.1911
Å
Cell c
10.2983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6Ir2Rh
Ga
6.00 · 66.7%
Ir
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.4057
eV/atom
Corrected total energy
-46.9008
eV
Raw total energy
-46.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_156_spg164

Decomposition

Ga2Ir Ga3Ir Ga17Rh10

Computed at

2023-07-07 05:20:25.103131

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: agm005751167).

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 agm005751167
data_agm005751167
_cell_length_a     4.19110
_cell_length_b     4.19110
_cell_length_c     10.29830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       156.65784
_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 0.00000 0.00000 0.24931 1.00000
  Ga2 Ga 0.33333 0.66667 0.91678 1.00000
  Ga3 Ga 0.66667 0.33333 0.58249 1.00000
  Ga4 Ga 0.66667 0.33333 0.08322 1.00000
  Ga5 Ga 0.00000 0.00000 0.75069 1.00000
  Ga6 Ga 0.33333 0.66667 0.41751 1.00000
  Ir1 Ir 0.33333 0.66667 0.66787 1.00000
  Ir2 Ir 0.66667 0.33333 0.33213 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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