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Zr2Ir

Alexandria ALEX

Alex-ID: agm005509201 · Space group: I4_1/amd (#141)

Basic Information

Formula
Zr2Ir
Alex-ID
agm005509201
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
232.18
ų
Cell a
4.0495
Å
Cell b
4.0495
Å
Cell c
14.4450
Å
α angle
98.06
°
β angle
98.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ir
Ir
4.00 · 33.3%
Zr
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2592
eV/atom
Formation energy
-0.4102
eV/atom
Corrected total energy
-108.7515
eV
Raw total energy
-108.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
15.6339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Zr2Ir

Computed at

2023-05-07 14:19:32

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: agm005509201).

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 agm005509201
data_agm005509201
_cell_length_a     4.04953
_cell_length_b     4.04953
_cell_length_c     14.44501
_cell_angle_alpha  98.05771
_cell_angle_beta   98.05771
_cell_angle_gamma  90.00000
_cell_volume       232.17814
_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
  Ir1 Ir 0.08343 0.08343 0.16685 1.00000
  Ir2 Ir 0.91657 0.91657 0.83315 1.00000
  Ir3 Ir 0.33343 0.83343 0.66685 1.00000
  Ir4 Ir 0.16657 0.66657 0.33315 1.00000
  Zr1 Zr 0.25414 0.25414 0.50827 1.00000
  Zr2 Zr 0.74586 0.74586 0.49173 1.00000
  Zr3 Zr 0.50414 0.00414 0.00827 1.00000
  Zr4 Zr 0.99586 0.49586 0.99173 1.00000
  Zr5 Zr 0.41371 0.41371 0.82742 1.00000
  Zr6 Zr 0.58629 0.58629 0.17258 1.00000
  Zr7 Zr 0.66371 0.16371 0.32742 1.00000
  Zr8 Zr 0.83629 0.33629 0.67258 1.00000
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