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TaTe6

Alexandria ALEX

Alex-ID: agm089565713 · Space group: P1 (#1)

Basic Information

Formula
TaTe6
Alex-ID
agm089565713
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
548.87
ų
Cell a
9.6870
Å
Cell b
9.2085
Å
Cell c
7.4326
Å
α angle
72.75
°
β angle
100.40
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTe6
Ta
2.00 · 14.3%
Te
12.00 · 85.7%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.0549
eV/atom
Corrected total energy
-62.1744
eV
Raw total energy
-62.1744
eV

Electronic Structure

Indirect band gap
0.2505
eV
Direct band gap
0.3809
eV
DOS at Fermi level
0.1299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_573_spg1

Decomposition

TaTe4 Te

Computed at

2025-03-30 21:15:28.466457

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: agm089565713).

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 agm089565713
data_agm089565713
_cell_length_a     9.68704
_cell_length_b     9.20846
_cell_length_c     7.43259
_cell_angle_alpha  72.74535
_cell_angle_beta   100.40115
_cell_angle_gamma  119.82490
_cell_volume       548.86940
_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
  Ta1 Ta 0.02333 0.07344 0.81985 1.00000
  Ta2 Ta 0.48101 0.45502 0.36759 1.00000
  Te1 Te 0.30688 0.03553 0.96758 1.00000
  Te2 Te 0.60267 0.32196 0.20177 1.00000
  Te3 Te 0.65601 0.56210 0.67516 1.00000
  Te4 Te 0.16602 0.19702 0.44461 1.00000
  Te5 Te 0.73385 0.91196 0.63885 1.00000
  Te6 Te 0.60564 0.78043 0.15007 1.00000
  Te7 Te 0.53523 0.17282 0.59705 1.00000
  Te8 Te 0.09018 0.84119 0.71936 1.00000
  Te9 Te 0.90743 0.31670 0.71623 1.00000
  Te10 Te 0.22108 0.52300 0.17907 1.00000
  Te11 Te 0.93784 0.88519 0.17506 1.00000
  Te12 Te 0.23282 0.42362 0.84775 1.00000
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