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Tc6Te8O

Alexandria ALEX

Alex-ID: agm072017996 · Space group: R-3 (#148)

Basic Information

Formula
Tc6Te8O
Alex-ID
agm072017996
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
350.86
ų
Cell a
7.0798
Å
Cell b
7.0798
Å
Cell c
7.0798
Å
α angle
94.83
°
β angle
94.83
°
γ angle
94.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc6Te8O
Tc
6.00 · 40.0%
Te
8.00 · 53.3%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
-0.2619
eV/atom
Corrected total energy
-96.2155
eV
Raw total energy
-95.5132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_99_spg148

Decomposition

TcTe2 Tc TcO2

Computed at

2024-10-07 01:30:05.180861

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: agm072017996).

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 agm072017996
data_agm072017996
_cell_length_a     7.07981
_cell_length_b     7.07981
_cell_length_c     7.07981
_cell_angle_alpha  94.82598
_cell_angle_beta   94.82598
_cell_angle_gamma  94.82598
_cell_volume       350.86498
_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 0.53997 0.41107 0.24498 1.00000
  Tc2 Tc 0.24498 0.53997 0.41107 1.00000
  Tc3 Tc 0.41107 0.24498 0.53997 1.00000
  Tc4 Tc 0.46003 0.58893 0.75502 1.00000
  Tc5 Tc 0.75502 0.46003 0.58893 1.00000
  Tc6 Tc 0.58893 0.75502 0.46003 1.00000
  Te1 Te 0.19638 0.19638 0.19638 1.00000
  Te2 Te 0.80362 0.80362 0.80362 1.00000
  Te3 Te 0.12091 0.37540 0.72340 1.00000
  Te4 Te 0.72340 0.12091 0.37540 1.00000
  Te5 Te 0.37540 0.72340 0.12091 1.00000
  Te6 Te 0.87909 0.62460 0.27660 1.00000
  Te7 Te 0.27660 0.87909 0.62460 1.00000
  Te8 Te 0.62460 0.27660 0.87909 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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