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TaTe2H

Alexandria ALEX

Alex-ID: agm005677112 · Space group: R3m (#160)

Basic Information

Formula
TaTe2H
Alex-ID
agm005677112
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
86.98
ų
Cell a
3.6066
Å
Cell b
3.6066
Å
Cell c
7.9884
Å
α angle
77.16
°
β angle
77.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTe2H
Ta
1.00 · 25.0%
Te
2.00 · 50.0%
H
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4421
eV/atom
Corrected total energy
-23.1439
eV
Raw total energy
-23.1439
eV

Electronic Structure

Indirect band gap
1.3527
eV
Direct band gap
1.8177
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_278_spg160

Decomposition

TaTe2H

Computed at

2023-07-10 04:54:43.804488

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: agm005677112).

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 agm005677112
data_agm005677112
_cell_length_a     3.60664
_cell_length_b     3.60664
_cell_length_c     7.98836
_cell_angle_alpha  77.16219
_cell_angle_beta   77.16219
_cell_angle_gamma  59.99927
_cell_volume       86.97712
_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 0.79167 0.79167 0.62510 1.00000
  Te1 Te 0.04262 0.04262 0.87634 1.00000
  Te2 Te 0.20744 0.20744 0.37361 1.00000
  H1 H 0.45827 0.45827 0.62495 1.00000
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