Navigation

HEAS Data Platform · Materials Science Database

Ga8Ni2Ir

Alexandria ALEX

Alex-ID: agm003530337 · Space group: C2/m (#12)

Basic Information

Formula
Ga8Ni2Ir
Alex-ID
agm003530337
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.19
ų
Cell a
4.0163
Å
Cell b
5.3668
Å
Cell c
8.7414
Å
α angle
108.66
°
β angle
103.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8Ni2Ir
Ga
8.00 · 72.7%
Ni
2.00 · 18.2%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.2382
eV/atom
Corrected total energy
-47.2834
eV
Raw total energy
-47.2834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Ga7Ni3 Ga9Ir2 Ga3Ni2

Computed at

2022-03-16 01:46:26.661132

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: agm003530337).

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 agm003530337
data_agm003530337
_cell_length_a     4.01629
_cell_length_b     5.36682
_cell_length_c     8.74144
_cell_angle_alpha  108.66105
_cell_angle_beta   103.28101
_cell_angle_gamma  90.00000
_cell_volume       173.18627
_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 0.39261 0.55289 0.78522 1.00000
  Ga2 Ga 0.65219 0.97638 0.30439 1.00000
  Ga3 Ga 0.77966 0.69994 0.55933 1.00000
  Ga4 Ga 0.96512 0.23696 0.93024 1.00000
  Ga5 Ga 0.22034 0.30006 0.44067 1.00000
  Ga6 Ga 0.34781 0.02362 0.69561 1.00000
  Ga7 Ga 0.60739 0.44711 0.21478 1.00000
  Ga8 Ga 0.03488 0.76304 0.06977 1.00000
  Ni1 Ni 0.81213 0.27141 0.62426 1.00000
  Ni2 Ni 0.18787 0.72859 0.37574 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
Get direct link