Navigation

HEAS Data Platform · Materials Science Database

Cu3Ni6Ir

Alexandria ALEX

Alex-ID: agm003569372 · Space group: P6/mmm (#191)

Basic Information

Formula
Cu3Ni6Ir
Alex-ID
agm003569372
Elements
3
Sites
10
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
122.89
ų
Cell a
4.7065
Å
Cell b
4.7065
Å
Cell c
6.4059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ni6Ir
Cu
3.00 · 30.0%
Ni
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2655
eV/atom
Formation energy
0.2591
eV/atom
Corrected total energy
-53.4528
eV
Raw total energy
-53.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.8699
Total magnetisation
3.6635
μB

Additional Information

Prototype ID

AB3C6_426_spg191

Decomposition

NiIr Cu Ni

Computed at

2022-03-30 02:27:42.627306

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: agm003569372).

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 agm003569372
data_agm003569372
_cell_length_a     4.70650
_cell_length_b     4.70650
_cell_length_c     6.40594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       122.88794
_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
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.66667 0.33333 0.50000 1.00000
  Cu3 Cu 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.50072 0.50072 0.81646 1.00000
  Ni2 Ni 0.00000 0.49928 0.81646 1.00000
  Ni3 Ni 0.49928 0.00000 0.81646 1.00000
  Ni4 Ni 0.00000 0.50072 0.18354 1.00000
  Ni5 Ni 0.49928 0.49928 0.18354 1.00000
  Ni6 Ni 0.50072 0.00000 0.18354 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link