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TcTe4As

Alexandria ALEX

Alex-ID: agm005449078 · Space group: F-43m (#216)

Basic Information

Formula
TcTe4As
Alex-ID
agm005449078
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
170.04
ų
Cell a
6.2186
Å
Cell b
6.2186
Å
Cell c
6.2186
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcTe4As
Tc
1.00 · 16.7%
Te
4.00 · 66.7%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
1.3419
eV/atom
Formation energy
1.1766
eV/atom
Corrected total energy
-20.5228
eV
Raw total energy
-20.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5223
Total magnetisation
3.7868
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Te3As2 Tc2Te5

Computed at

2023-03-18 06:17:17.801303

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: agm005449078).

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 agm005449078
data_agm005449078
_cell_length_a     6.21860
_cell_length_b     6.21860
_cell_length_c     6.21860
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       170.04484
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.87465 0.37512 0.37512 1.00000
  Te2 Te 0.37512 0.37512 0.87465 1.00000
  Te3 Te 0.37512 0.87465 0.37512 1.00000
  Te4 Te 0.37512 0.37512 0.37512 1.00000
  As1 As 0.75000 0.75000 0.75000 1.00000
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