Navigation

HEAS Data Platform · Materials Science Database

NiGeIr2

Alexandria ALEX

Alex-ID: agm002868614 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
NiGeIr2
Alex-ID
agm002868614
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
123.17
ų
Cell a
3.8047
Å
Cell b
3.8047
Å
Cell c
8.9239
Å
α angle
77.69
°
β angle
77.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiGeIr2
Ni
2.00 · 25.0%
Ge
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5006
eV/atom
Formation energy
0.2995
eV/atom
Corrected total energy
-53.8506
eV
Raw total energy
-53.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
10.7265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ni3Ge GeIr Ir

Computed at

2017-02-23 22:45:47

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: agm002868614).

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 agm002868614
data_agm002868614
_cell_length_a     3.80472
_cell_length_b     3.80472
_cell_length_c     8.92392
_cell_angle_alpha  77.69151
_cell_angle_beta   77.69151
_cell_angle_gamma  90.00000
_cell_volume       123.17114
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.60109 0.12500 0.25000 1.00000
  Ir2 Ir 0.14891 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.39891 0.75000 1.00000
  Ir4 Ir 0.87500 0.85109 0.75000 1.00000
Get direct link