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TcTe2

Alexandria ALEX

Alex-ID: agm005504923 · Space group: P-62m (#189)

Basic Information

Formula
TcTe2
Alex-ID
agm005504923
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
197.99
ų
Cell a
7.5505
Å
Cell b
7.5505
Å
Cell c
4.0100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcTe2
Tc
3.00 · 33.3%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5875
eV/atom
Formation energy
0.3124
eV/atom
Corrected total energy
-47.1364
eV
Raw total energy
-47.1364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0360
Total magnetisation
1.8935
μB

Additional Information

Prototype ID

AB2_2364_spg189

Decomposition

TcTe2

Computed at

2023-03-19 15:47:38.460514

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: agm005504923).

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 agm005504923
data_agm005504923
_cell_length_a     7.55054
_cell_length_b     7.55054
_cell_length_c     4.01003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.98595
_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 0.33333 0.66667 0.00000 1.00000
  Tc2 Tc 0.66667 0.33333 0.00000 1.00000
  Tc3 Tc 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26344 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.26344 0.00000 1.00000
  Te3 Te 0.73656 0.73656 0.00000 1.00000
  Te4 Te 0.60012 0.00000 0.50000 1.00000
  Te5 Te 0.00000 0.60012 0.50000 1.00000
  Te6 Te 0.39988 0.39988 0.50000 1.00000
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