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Hf2ZrTe

Alexandria ALEX

Alex-ID: agm002906892 · Space group: I-42d (#122)

Basic Information

Formula
Hf2ZrTe
Alex-ID
agm002906892
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
198.22
ų
Cell a
8.2813
Å
Cell b
8.2813
Å
Cell c
6.5303
Å
α angle
50.65
°
β angle
50.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrTe
Te
2.00 · 25.0%
Hf
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6567
eV/atom
Formation energy
0.1966
eV/atom
Corrected total energy
-61.6203
eV
Raw total energy
-61.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
6.3155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Hf3Te2 Zr5Te4 Hf

Computed at

2017-01-26 22:24:03

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: agm002906892).

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 agm002906892
data_agm002906892
_cell_length_a     8.28127
_cell_length_b     8.28127
_cell_length_c     6.53026
_cell_angle_alpha  50.64908
_cell_angle_beta   50.64908
_cell_angle_gamma  90.00000
_cell_volume       198.22467
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.65831 0.12500 0.25000 1.00000
  Hf2 Hf 0.09169 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.34169 0.75000 1.00000
  Hf4 Hf 0.87500 0.90831 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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