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Zr3NiIr3

Alexandria ALEX

Alex-ID: agm005991889 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3NiIr3
Alex-ID
agm005991889
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.62
ų
Cell a
6.1186
Å
Cell b
6.1186
Å
Cell c
6.8818
Å
α angle
90.03
°
β angle
90.03
°
γ angle
89.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3NiIr3
Zr
6.00 · 42.9%
Ni
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3138
eV/atom
Formation energy
-0.4472
eV/atom
Corrected total energy
-122.2838
eV
Raw total energy
-122.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
7.7602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

ZrNiIr ZrIr

Computed at

2023-08-06 10:49:32.192737

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: agm005991889).

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 agm005991889
data_agm005991889
_cell_length_a     6.11857
_cell_length_b     6.11857
_cell_length_c     6.88177
_cell_angle_alpha  90.02895
_cell_angle_beta   90.02895
_cell_angle_gamma  89.47265
_cell_volume       257.62158
_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 0.00051 0.00051 0.75431 1.00000
  Zr2 Zr 0.49919 0.00127 0.24709 1.00000
  Zr3 Zr 0.00127 0.49919 0.24709 1.00000
  Zr4 Zr 0.50081 0.99873 0.75291 1.00000
  Zr5 Zr 0.99873 0.50081 0.75291 1.00000
  Zr6 Zr 0.99949 0.99949 0.24569 1.00000
  Ni1 Ni 0.28072 0.28072 0.99785 1.00000
  Ni2 Ni 0.71928 0.71928 0.00215 1.00000
  Ir1 Ir 0.25895 0.25895 0.50106 1.00000
  Ir2 Ir 0.26338 0.73662 0.50000 1.00000
  Ir3 Ir 0.73662 0.26338 0.50000 1.00000
  Ir4 Ir 0.25848 0.74152 1.00000 1.00000
  Ir5 Ir 0.74152 0.25848 0.00000 1.00000
  Ir6 Ir 0.74105 0.74105 0.49894 1.00000
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