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HEAS Data Platform · Materials Science Database

Zr2NiIr

Alexandria ALEX

Alex-ID: agm079101545 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr2NiIr
Alex-ID
agm079101545
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.04
ų
Cell a
5.3423
Å
Cell b
5.3423
Å
Cell c
8.5064
Å
α angle
89.91
°
β angle
90.09
°
γ angle
143.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NiIr
Zr
4.00 · 50.0%
Ni
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.6542
eV/atom
Corrected total energy
-68.7158
eV
Raw total energy
-68.7158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
6.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_529_spg63

Decomposition

Zr2NiIr

Computed at

2025-01-09 18:47:23

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: agm079101545).

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 agm079101545
data_agm079101545
_cell_length_a     5.34227
_cell_length_b     5.34227
_cell_length_c     8.50645
_cell_angle_alpha  89.91394
_cell_angle_beta   90.08606
_cell_angle_gamma  143.89890
_cell_volume       143.04429
_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
  Zr1 Zr 0.64214 0.35786 0.62967 1.00000
  Zr2 Zr 0.35786 0.64214 0.37033 1.00000
  Zr3 Zr 0.35978 0.64022 0.88171 1.00000
  Zr4 Zr 0.64022 0.35978 0.11829 1.00000
  Ni1 Ni 0.08474 0.91526 0.88017 1.00000
  Ni2 Ni 0.91526 0.08474 0.11983 1.00000
  Ir1 Ir 0.08975 0.91025 0.36819 1.00000
  Ir2 Ir 0.91025 0.08975 0.63181 1.00000
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