Navigation

HEAS Data Platform · Materials Science Database

Ni2Ir5

Alexandria ALEX

Alex-ID: agm009733701 · Space group: C2/m (#12)

Basic Information

Formula
Ni2Ir5
Alex-ID
agm009733701
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.25
ų
Cell a
4.6267
Å
Cell b
4.6267
Å
Cell c
7.9642
Å
α angle
84.71
°
β angle
84.71
°
γ angle
34.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Ir5
Ni
2.00 · 28.6%
Ir
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-55.8344
eV
Raw total energy
-55.8344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_190_spg2

Decomposition

NiIr Ir

Computed at

2024-03-31 08:39:05

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: agm009733701).

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 agm009733701
data_agm009733701
_cell_length_a     4.62674
_cell_length_b     4.62674
_cell_length_c     7.96423
_cell_angle_alpha  84.70781
_cell_angle_beta   84.70781
_cell_angle_gamma  34.14450
_cell_volume       95.24522
_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 0.42948 0.42948 0.28611 1.00000
  Ni2 Ni 0.57052 0.57052 0.71389 1.00000
  Ir1 Ir 0.14128 0.14128 0.43262 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.85872 0.85872 0.56738 1.00000
  Ir4 Ir 0.28591 0.28591 0.85317 1.00000
  Ir5 Ir 0.71409 0.71409 0.14683 1.00000
Get direct link