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Tc2Au

Alexandria ALEX

Alex-ID: agm005455374 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tc2Au
Alex-ID
agm005455374
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
106.36
ų
Cell a
8.5311
Å
Cell b
8.5311
Å
Cell c
8.5311
Å
α angle
155.54
°
β angle
155.54
°
γ angle
34.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Au
Tc
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7030
eV/atom
Formation energy
0.7030
eV/atom
Corrected total energy
-43.8010
eV
Raw total energy
-43.8010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2352_spg74

Decomposition

Au Tc

Computed at

2023-03-22 00:25:08.549806

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: agm005455374).

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 agm005455374
data_agm005455374
_cell_length_a     8.53113
_cell_length_b     8.53113
_cell_length_c     8.53113
_cell_angle_alpha  155.53660
_cell_angle_beta   155.53660
_cell_angle_gamma  34.86994
_cell_volume       106.35922
_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 0.41881 0.41881 0.00000 1.00000
  Tc2 Tc 0.58119 0.58119 0.00000 1.00000
  Tc3 Tc 0.16881 0.66881 0.50000 1.00000
  Tc4 Tc 0.33119 0.83119 0.50000 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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