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ZrTeIr2

Alexandria ALEX

Alex-ID: agm002906895 · Space group: I-42d (#122)

Basic Information

Formula
ZrTeIr2
Alex-ID
agm002906895
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
208.81
ų
Cell a
5.7384
Å
Cell b
5.7384
Å
Cell c
7.5282
Å
α angle
67.60
°
β angle
67.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTeIr2
Ir
4.00 · 50.0%
Te
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8604
eV/atom
Formation energy
0.1429
eV/atom
Corrected total energy
-57.6805
eV
Raw total energy
-57.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrIr3 Te2Ir ZrTe2

Computed at

2017-02-24 02:12:14

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: agm002906895).

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 agm002906895
data_agm002906895
_cell_length_a     5.73843
_cell_length_b     5.73843
_cell_length_c     7.52821
_cell_angle_alpha  67.59639
_cell_angle_beta   67.59639
_cell_angle_gamma  90.00000
_cell_volume       208.80867
_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 0.63774 0.12500 0.25000 1.00000
  Ir2 Ir 0.11226 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.36226 0.75000 1.00000
  Ir4 Ir 0.87500 0.88774 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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