Navigation

HEAS Data Platform · Materials Science Database

TcAuSe2

Alexandria ALEX

Alex-ID: agm003144368 · Space group: I4_1/amd (#141)

Basic Information

Formula
TcAuSe2
Alex-ID
agm003144368
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
164.60
ų
Cell a
5.1020
Å
Cell b
5.1020
Å
Cell c
7.2801
Å
α angle
69.49
°
β angle
69.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAuSe2
Au
2.00 · 25.0%
Tc
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5919
eV/atom
Formation energy
0.2061
eV/atom
Corrected total energy
-39.6001
eV
Raw total energy
-39.6001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
4.0230
Total magnetisation
0.1983
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Au TcSe2

Computed at

2015-10-09 21:41:56

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: agm003144368).

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 agm003144368
data_agm003144368
_cell_length_a     5.10197
_cell_length_b     5.10197
_cell_length_c     7.28007
_cell_angle_alpha  69.48781
_cell_angle_beta   69.48781
_cell_angle_gamma  90.00000
_cell_volume       164.59699
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.69879 0.69879 0.60243 1.00000
  Se2 Se 0.05121 0.55121 0.89757 1.00000
  Se3 Se 0.30121 0.30121 0.39757 1.00000
  Se4 Se 0.44879 0.94879 0.10243 1.00000
Get direct link