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Tc2Au

Alexandria ALEX

Alex-ID: agm005476870 · Space group: C2/m (#12)

Basic Information

Formula
Tc2Au
Alex-ID
agm005476870
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.07
ų
Cell a
5.4362
Å
Cell b
5.4362
Å
Cell c
6.4181
Å
α angle
75.89
°
β angle
75.89
°
γ angle
30.84
°

Composition

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

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
0.2248
eV/atom
Corrected total energy
-46.6699
eV
Raw total energy
-46.6699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
6.0512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Au Tc

Computed at

2023-03-22 00:23:24.731057

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: agm005476870).

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 agm005476870
data_agm005476870
_cell_length_a     5.43623
_cell_length_b     5.43623
_cell_length_c     6.41806
_cell_angle_alpha  75.89198
_cell_angle_beta   75.89198
_cell_angle_gamma  30.84006
_cell_volume       94.07372
_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 0.34142 0.34142 0.53543 1.00000
  Tc2 Tc 0.69939 0.69939 0.86700 1.00000
  Tc3 Tc 0.30061 0.30061 0.13300 1.00000
  Tc4 Tc 0.65858 0.65858 0.46457 1.00000
  Au1 Au 0.97765 0.97765 0.79152 1.00000
  Au2 Au 0.02235 0.02235 0.20848 1.00000
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