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HfGaRh3

Alexandria ALEX

Alex-ID: agm003731908 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
HfGaRh3
Alex-ID
agm003731908
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
164.54
ų
Cell a
4.8623
Å
Cell b
6.2491
Å
Cell c
6.2491
Å
α angle
119.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGaRh3
Hf
2.00 · 20.0%
Ga
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4754
eV/atom
Formation energy
-0.3914
eV/atom
Corrected total energy
-73.9884
eV
Raw total energy
-73.9884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
6.7196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Hf2GaRh5 GaRh

Computed at

2022-05-04 07:53:26.475153

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: agm003731908).

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 agm003731908
data_agm003731908
_cell_length_a     4.86226
_cell_length_b     6.24906
_cell_length_c     6.24906
_cell_angle_alpha  119.93746
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.53997
_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
  Hf1 Hf 0.25000 0.33357 0.66643 1.00000
  Hf2 Hf 0.75000 0.66643 0.33357 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.80637 0.19363 1.00000
  Rh2 Rh 0.75000 0.19363 0.80637 1.00000
  Rh3 Rh 0.25000 0.80621 0.61292 1.00000
  Rh4 Rh 0.75000 0.19379 0.38708 1.00000
  Rh5 Rh 0.25000 0.38708 0.19379 1.00000
  Rh6 Rh 0.75000 0.61292 0.80621 1.00000
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