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ZrTe2Ir

Alexandria ALEX

Alex-ID: agm002906879 · Space group: I-42d (#122)

Basic Information

Formula
ZrTe2Ir
Alex-ID
agm002906879
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
240.51
ų
Cell a
6.3318
Å
Cell b
6.3318
Å
Cell c
7.4857
Å
α angle
64.98
°
β angle
64.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTe2Ir
Ir
2.00 · 25.0%
Te
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7708
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-47.0354
eV
Raw total energy
-47.0354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrIr3 Te2Ir ZrTe2

Computed at

2015-03-31 18:21:34

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: agm002906879).

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 agm002906879
data_agm002906879
_cell_length_a     6.33176
_cell_length_b     6.33176
_cell_length_c     7.48570
_cell_angle_alpha  64.98068
_cell_angle_beta   64.98068
_cell_angle_gamma  90.00000
_cell_volume       240.51437
_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 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.65721 0.12500 0.25000 1.00000
  Te2 Te 0.09279 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.34279 0.75000 1.00000
  Te4 Te 0.87500 0.90721 0.75000 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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