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Ga6RuRh3

Alexandria ALEX

Alex-ID: agm003579730 · Space group: P2_1/c (#14)

Basic Information

Formula
Ga6RuRh3
Alex-ID
agm003579730
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
320.11
ų
Cell a
6.1298
Å
Cell b
6.8119
Å
Cell c
7.6691
Å
α angle
90.00
°
β angle
91.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6RuRh3
Ga
12.00 · 60.0%
Ru
2.00 · 10.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2589
eV/atom
Formation energy
-0.3144
eV/atom
Corrected total energy
-105.3012
eV
Raw total energy
-105.3012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

Ga6RuRh5 Ga17Rh10 Ga2Ru

Computed at

2022-03-29 06:30:03.409322

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: agm003579730).

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 agm003579730
data_agm003579730
_cell_length_a     6.12980
_cell_length_b     6.81185
_cell_length_c     7.66912
_cell_angle_alpha  90.00000
_cell_angle_beta   91.52765
_cell_angle_gamma  90.00000
_cell_volume       320.11229
_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 0.64219 0.16450 0.94004 1.00000
  Ga2 Ga 0.63564 0.15811 0.56112 1.00000
  Ga3 Ga 0.73850 0.42784 0.25554 1.00000
  Ga4 Ga 0.26150 0.57216 0.74446 1.00000
  Ga5 Ga 0.36436 0.84189 0.43888 1.00000
  Ga6 Ga 0.35781 0.83550 0.05996 1.00000
  Ga7 Ga 0.14219 0.33550 0.44004 1.00000
  Ga8 Ga 0.13564 0.34189 0.06112 1.00000
  Ga9 Ga 0.23850 0.07216 0.75554 1.00000
  Ga10 Ga 0.76150 0.92784 0.24446 1.00000
  Ga11 Ga 0.86436 0.65811 0.93888 1.00000
  Ga12 Ga 0.85781 0.66450 0.55996 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.56798 0.84801 0.75357 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.43202 0.15199 0.24643 1.00000
  Rh4 Rh 0.06798 0.65199 0.25357 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
  Rh6 Rh 0.93202 0.34801 0.74643 1.00000
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