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ZrTe2I

Alexandria ALEX

Alex-ID: agm002906878 · Space group: I-42d (#122)

Basic Information

Formula
ZrTe2I
Alex-ID
agm002906878
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
356.68
ų
Cell a
7.6584
Å
Cell b
7.6584
Å
Cell c
8.1431
Å
α angle
61.95
°
β angle
61.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTe2I
I
2.00 · 25.0%
Te
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6199
eV/atom
Formation energy
-0.1735
eV/atom
Corrected total energy
-34.1512
eV
Raw total energy
-34.1512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrTe3 ZrTe2 ZrI4

Computed at

2015-03-31 18:27:32

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: agm002906878).

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 agm002906878
data_agm002906878
_cell_length_a     7.65836
_cell_length_b     7.65836
_cell_length_c     8.14308
_cell_angle_alpha  61.95031
_cell_angle_beta   61.95031
_cell_angle_gamma  90.00000
_cell_volume       356.68211
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.54338 0.12500 0.25000 1.00000
  Te2 Te 0.20662 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.45662 0.75000 1.00000
  Te4 Te 0.87500 0.79338 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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