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Zr2TaTe6

Alexandria ALEX

Alex-ID: agm005757537 · Space group: C2/m (#12)

Basic Information

Formula
Zr2TaTe6
Alex-ID
agm005757537
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.68
ų
Cell a
3.8606
Å
Cell b
8.0401
Å
Cell c
9.7204
Å
α angle
110.23
°
β angle
90.00
°
γ angle
103.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TaTe6
Zr
2.00 · 22.2%
Ta
1.00 · 11.1%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.6832
eV/atom
Corrected total energy
-53.9474
eV
Raw total energy
-53.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

ZrTe2 TaTe2

Computed at

2023-07-10 20:02:48.484752

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: agm005757537).

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 agm005757537
data_agm005757537
_cell_length_a     3.86058
_cell_length_b     8.04010
_cell_length_c     9.72042
_cell_angle_alpha  110.22908
_cell_angle_beta   90.00013
_cell_angle_gamma  103.89141
_cell_volume       273.68187
_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
  Zr1 Zr 0.66571 0.33144 0.83214 1.00000
  Zr2 Zr 0.33427 0.66858 0.16787 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.30994 0.61991 0.85635 1.00000
  Te2 Te 0.69004 0.38011 0.14365 1.00000
  Te3 Te 0.97862 0.95728 0.19812 1.00000
  Te4 Te 0.63664 0.27328 0.51995 1.00000
  Te5 Te 0.02136 0.04274 0.80188 1.00000
  Te6 Te 0.36336 0.72672 0.48005 1.00000
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