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ZrNiIr

Alexandria ALEX

Alex-ID: agm005679428 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrNiIr
Alex-ID
agm005679428
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
93.61
ų
Cell a
4.9160
Å
Cell b
5.0939
Å
Cell c
5.0939
Å
α angle
62.85
°
β angle
61.15
°
γ angle
61.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiIr
Zr
2.00 · 33.3%
Ni
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.6283
eV/atom
Corrected total energy
-50.1561
eV
Raw total energy
-50.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
6.7072
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ZrNiIr

Computed at

2023-06-17 23:18:03.458936

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: agm005679428).

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 agm005679428
data_agm005679428
_cell_length_a     4.91599
_cell_length_b     5.09391
_cell_length_c     5.09391
_cell_angle_alpha  62.84578
_cell_angle_beta   61.14883
_cell_angle_gamma  61.14883
_cell_volume       93.61189
_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 0.87877 0.37123 0.37123 1.00000
  Zr2 Zr 0.12123 0.62877 0.62877 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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