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Ga8Ni3Rh2

Alexandria ALEX

Alex-ID: agm005642252 · Space group: Cmmm (#65)

Basic Information

Formula
Ga8Ni3Rh2
Alex-ID
agm005642252
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
198.86
ų
Cell a
4.1388
Å
Cell b
8.1767
Å
Cell c
7.1397
Å
α angle
124.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8Ni3Rh2
Ga
8.00 · 61.5%
Ni
3.00 · 23.1%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.4102
eV/atom
Corrected total energy
-61.6218
eV
Raw total energy
-61.6218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
5.7715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Ga17Rh10 Ga3Rh Ga3Ni2

Computed at

2023-06-16 03:01:13.382566

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: agm005642252).

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 agm005642252
data_agm005642252
_cell_length_a     4.13879
_cell_length_b     8.17670
_cell_length_c     7.13967
_cell_angle_alpha  124.61177
_cell_angle_beta   89.99974
_cell_angle_gamma  90.00001
_cell_volume       198.85621
_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 0.61748 0.23664 1.00000
  Ga2 Ga 1.00000 0.38252 0.76336 1.00000
  Ga3 Ga 1.00000 0.12714 0.25632 1.00000
  Ga4 Ga 0.00000 0.87286 0.74368 1.00000
  Ga5 Ga 0.50000 0.61652 0.75865 1.00000
  Ga6 Ga 0.50000 0.13925 0.75620 1.00000
  Ga7 Ga 0.50000 0.86075 0.24380 1.00000
  Ga8 Ga 0.50000 0.38348 0.24135 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.24150 0.99953 1.00000
  Ni3 Ni 1.00000 0.75850 0.00047 1.00000
  Rh1 Rh 0.49999 0.24527 0.48897 1.00000
  Rh2 Rh 0.50001 0.75473 0.51103 1.00000
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