Navigation

HEAS Data Platform · Materials Science Database

RbGaNi2

Alexandria ALEX

Alex-ID: agm002867652 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbGaNi2
Alex-ID
agm002867652
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
196.71
ų
Cell a
4.9481
Å
Cell b
4.9481
Å
Cell c
8.7631
Å
α angle
73.60
°
β angle
73.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaNi2
Ni
4.00 · 50.0%
Ga
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6134
eV/atom
Formation energy
0.3536
eV/atom
Corrected total energy
-28.3006
eV
Raw total energy
-28.3005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.6265
Total magnetisation
0.1879
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

GaNi2 Rb

Computed at

2016-12-30 02:54:03

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: agm002867652).

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 agm002867652
data_agm002867652
_cell_length_a     4.94811
_cell_length_b     4.94811
_cell_length_c     8.76309
_cell_angle_alpha  73.60087
_cell_angle_beta   73.60087
_cell_angle_gamma  90.00000
_cell_volume       196.71017
_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
  Ni1 Ni 0.37505 0.12500 0.25000 1.00000
  Ni2 Ni 0.37495 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.62495 0.75000 1.00000
  Ni4 Ni 0.87500 0.62505 0.75000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
Get direct link