Navigation

HEAS Data Platform · Materials Science Database

Ga5Fe4CoRh10

Alexandria ALEX

Alex-ID: agm021336044 · Space group: R-3m (#166)

Basic Information

Formula
Ga5Fe4CoRh10
Alex-ID
agm021336044
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
274.24
ų
Cell a
17.6203
Å
Cell b
17.6203
Å
Cell c
17.6203
Å
α angle
13.89
°
β angle
13.89
°
γ angle
13.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5Fe4CoRh10
Ga
5.00 · 25.0%
Fe
4.00 · 20.0%
Co
1.00 · 5.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.3869
eV/atom
Corrected total energy
-137.3739
eV
Raw total energy
-137.3739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2215
Total magnetisation
-2.5027
μB

Additional Information

Prototype ID

AB4C5D10_5_spg166

Decomposition

GaRh7 Ga3FeRh4 GaFeRh2 Co

Computed at

2024-11-25 07:35:05.121420

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: agm021336044).

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 agm021336044
data_agm021336044
_cell_length_a     17.62033
_cell_length_b     17.62033
_cell_length_c     17.62033
_cell_angle_alpha  13.88668
_cell_angle_beta   13.88668
_cell_angle_gamma  13.88668
_cell_volume       274.23591
_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 0.30075 0.30075 0.30075 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.90006 0.90006 0.90006 1.00000
  Ga4 Ga 0.69925 0.69925 0.69925 1.00000
  Ga5 Ga 0.09994 0.09994 0.09994 1.00000
  Fe1 Fe 0.39975 0.39975 0.39975 1.00000
  Fe2 Fe 0.79968 0.79968 0.79968 1.00000
  Fe3 Fe 0.20032 0.20032 0.20032 1.00000
  Fe4 Fe 0.60025 0.60025 0.60025 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.94985 0.94985 0.94985 1.00000
  Rh2 Rh 0.15016 0.15016 0.15016 1.00000
  Rh3 Rh 0.54959 0.54959 0.54959 1.00000
  Rh4 Rh 0.35013 0.35013 0.35013 1.00000
  Rh5 Rh 0.74947 0.74947 0.74947 1.00000
  Rh6 Rh 0.64987 0.64987 0.64987 1.00000
  Rh7 Rh 0.84984 0.84984 0.84984 1.00000
  Rh8 Rh 0.25053 0.25053 0.25053 1.00000
  Rh9 Rh 0.05015 0.05015 0.05015 1.00000
  Rh10 Rh 0.45041 0.45041 0.45041 1.00000
Get direct link