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ZrTaTe2

Alexandria ALEX

Alex-ID: agm002906885 · Space group: I-42d (#122)

Basic Information

Formula
ZrTaTe2
Alex-ID
agm002906885
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
219.27
ų
Cell a
4.9885
Å
Cell b
4.9885
Å
Cell c
9.4909
Å
α angle
74.76
°
β angle
74.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTaTe2
Te
4.00 · 50.0%
Zr
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9641
eV/atom
Formation energy
0.3039
eV/atom
Corrected total energy
-50.9369
eV
Raw total energy
-50.9369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3957
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ZrTe2 Ta

Computed at

2015-03-31 19:11:36

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: agm002906885).

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 agm002906885
data_agm002906885
_cell_length_a     4.98852
_cell_length_b     4.98852
_cell_length_c     9.49091
_cell_angle_alpha  74.76344
_cell_angle_beta   74.76344
_cell_angle_gamma  90.00000
_cell_volume       219.26570
_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 0.64628 0.12500 0.25000 1.00000
  Te2 Te 0.10372 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.35372 0.75000 1.00000
  Te4 Te 0.87500 0.89628 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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