Navigation

HEAS Data Platform · Materials Science Database

TcAu2

Alexandria ALEX

Alex-ID: agm005455386 · Space group: I4/mcm (#140)

Basic Information

Formula
TcAu2
Alex-ID
agm005455386
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
107.14
ų
Cell a
5.2961
Å
Cell b
5.2961
Å
Cell c
5.2961
Å
α angle
101.92
°
β angle
101.92
°
γ angle
125.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAu2
Tc
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4349
eV/atom
Formation energy
0.4349
eV/atom
Corrected total energy
-31.2323
eV
Raw total energy
-31.2323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.9499
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Au Tc

Computed at

2023-03-22 00:37:45.796877

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: agm005455386).

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 agm005455386
data_agm005455386
_cell_length_a     5.29612
_cell_length_b     5.29612
_cell_length_c     5.29612
_cell_angle_alpha  101.92079
_cell_angle_beta   101.92079
_cell_angle_gamma  125.93602
_cell_volume       107.13696
_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 0.75000 0.75000 0.00000 1.00000
  Tc2 Tc 0.25000 0.25000 0.00000 1.00000
  Au1 Au 0.84808 0.65192 0.50000 1.00000
  Au2 Au 0.65192 0.15192 0.80384 1.00000
  Au3 Au 0.34808 0.84808 0.19616 1.00000
  Au4 Au 0.15192 0.34808 0.50000 1.00000
Get direct link