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TcAu4

Alexandria ALEX

Alex-ID: agm005411067 · Space group: I4/mmm (#139)

Basic Information

Formula
TcAu4
Alex-ID
agm005411067
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.66
ų
Cell a
7.4951
Å
Cell b
7.4951
Å
Cell c
7.4951
Å
α angle
150.69
°
β angle
150.69
°
γ angle
41.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAu4
Tc
1.00 · 20.0%
Au
4.00 · 80.0%

Energy & Stability

Energy above hull
0.5890
eV/atom
Formation energy
0.5890
eV/atom
Corrected total energy
-20.5306
eV
Raw total energy
-20.5306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
2.3333
Total magnetisation
3.8575
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Au Tc

Computed at

2023-03-17 21:39:14.278766

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: agm005411067).

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 agm005411067
data_agm005411067
_cell_length_a     7.49510
_cell_length_b     7.49510
_cell_length_c     7.49510
_cell_angle_alpha  150.69025
_cell_angle_beta   150.69025
_cell_angle_gamma  41.92913
_cell_volume       100.66418
_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
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.40445 0.40445 0.00000 1.00000
  Au3 Au 0.59555 0.59555 0.00000 1.00000
  Au4 Au 0.25000 0.75000 0.50000 1.00000
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