Navigation

HEAS Data Platform · Materials Science Database

Ga3Ni4GeRh8

Alexandria ALEX

Alex-ID: agm045894143 · Space group: R-3m (#166)

Basic Information

Formula
Ga3Ni4GeRh8
Alex-ID
agm045894143
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.87
ų
Cell a
14.0614
Å
Cell b
14.0614
Å
Cell c
14.0614
Å
α angle
17.31
°
β angle
17.31
°
γ angle
17.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Ni4GeRh8
Ga
3.00 · 18.8%
Ni
4.00 · 25.0%
Ge
1.00 · 6.3%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.3387
eV/atom
Corrected total energy
-101.0709
eV
Raw total energy
-101.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.8204
Total magnetisation
7.0152
μB

Additional Information

Prototype ID

AB3C4D8_104_spg166

Decomposition

Ga2GeRh5 Ga2NiRh3 Rh Ni

Computed at

2025-01-26 11:01:20

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: agm045894143).

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 agm045894143
data_agm045894143
_cell_length_a     14.06137
_cell_length_b     14.06137
_cell_length_c     14.06137
_cell_angle_alpha  17.31344
_cell_angle_beta   17.31344
_cell_angle_gamma  17.31344
_cell_volume       214.86612
_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 0.75019 0.75019 0.75019 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.24981 0.24981 0.24981 1.00000
  Ni1 Ni 0.62499 0.62499 0.62499 1.00000
  Ni2 Ni 0.37501 0.37501 0.37501 1.00000
  Ni3 Ni 0.87598 0.87598 0.87598 1.00000
  Ni4 Ni 0.12402 0.12402 0.12402 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.93739 0.93739 0.93739 1.00000
  Rh2 Rh 0.68734 0.68734 0.68734 1.00000
  Rh3 Rh 0.18632 0.18632 0.18632 1.00000
  Rh4 Rh 0.43805 0.43805 0.43805 1.00000
  Rh5 Rh 0.56195 0.56195 0.56195 1.00000
  Rh6 Rh 0.31266 0.31266 0.31266 1.00000
  Rh7 Rh 0.81368 0.81368 0.81368 1.00000
  Rh8 Rh 0.06261 0.06261 0.06261 1.00000
Get direct link