Navigation

HEAS Data Platform · Materials Science Database

TcTe2

Alexandria ALEX

Alex-ID: agm005448240 · Space group: Cm (#8)

Basic Information

Formula
TcTe2
Alex-ID
agm005448240
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
182.52
ų
Cell a
7.4874
Å
Cell b
7.4874
Å
Cell c
8.3737
Å
α angle
65.56
°
β angle
65.56
°
γ angle
25.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcTe2
Tc
2.00 · 33.3%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3641
eV/atom
Formation energy
0.0890
eV/atom
Corrected total energy
-32.7649
eV
Raw total energy
-32.7649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0987
eV
DOS at Fermi level
5.3429
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2_2150_spg8

Decomposition

TcTe2

Computed at

2023-03-22 00:57:10.343989

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: agm005448240).

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 agm005448240
data_agm005448240
_cell_length_a     7.48745
_cell_length_b     7.48745
_cell_length_c     8.37373
_cell_angle_alpha  65.55548
_cell_angle_beta   65.55548
_cell_angle_gamma  25.42569
_cell_volume       182.51827
_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
  Tc1 Tc 0.97733 0.97733 0.01947 1.00000
  Tc2 Tc 0.60511 0.60511 0.66836 1.00000
  Te1 Te 0.38669 0.38669 0.29166 1.00000
  Te2 Te 0.41353 0.41353 0.82119 1.00000
  Te3 Te 0.14925 0.14925 0.40804 1.00000
  Te4 Te 0.63474 0.63474 0.95794 1.00000
Get direct link