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CoTc2Te

Alexandria ALEX

Alex-ID: agm002819082 · Space group: I-42d (#122)

Basic Information

Formula
CoTc2Te
Alex-ID
agm002819082
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
171.38
ų
Cell a
5.5310
Å
Cell b
5.5310
Å
Cell c
6.8323
Å
α angle
66.12
°
β angle
66.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTc2Te
Te
2.00 · 25.0%
Co
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0488
eV/atom
Formation energy
0.9191
eV/atom
Corrected total energy
-54.6418
eV
Raw total energy
-54.6418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

CoTc CoTc3 TcTe2

Computed at

2016-12-17 13:09:04

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: agm002819082).

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 agm002819082
data_agm002819082
_cell_length_a     5.53101
_cell_length_b     5.53101
_cell_length_c     6.83233
_cell_angle_alpha  66.12344
_cell_angle_beta   66.12344
_cell_angle_gamma  90.00000
_cell_volume       171.38275
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.56528 0.12500 0.25000 1.00000
  Tc2 Tc 0.18472 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.43472 0.75000 1.00000
  Tc4 Tc 0.87500 0.81528 0.75000 1.00000
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