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Tc2Au

Alexandria ALEX

Alex-ID: agm005455352 · Space group: Cm (#8)

Basic Information

Formula
Tc2Au
Alex-ID
agm005455352
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.96
ų
Cell a
5.3373
Å
Cell b
5.3373
Å
Cell c
6.6067
Å
α angle
74.95
°
β angle
74.95
°
γ angle
30.86
°

Composition

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

Energy & Stability

Energy above hull
0.2820
eV/atom
Formation energy
0.2820
eV/atom
Corrected total energy
-46.3267
eV
Raw total energy
-46.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
5.8600
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Au Tc

Computed at

2023-03-22 00:23:19.333881

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: agm005455352).

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 agm005455352
data_agm005455352
_cell_length_a     5.33729
_cell_length_b     5.33729
_cell_length_c     6.60666
_cell_angle_alpha  74.95173
_cell_angle_beta   74.95173
_cell_angle_gamma  30.85529
_cell_volume       92.95642
_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 0.61618 0.61618 0.28074 1.00000
  Tc2 Tc 0.95169 0.95169 0.61455 1.00000
  Tc3 Tc 0.66289 0.66289 0.66639 1.00000
  Tc4 Tc 0.27164 0.27164 0.92778 1.00000
  Au1 Au 0.99804 0.99804 0.00052 1.00000
  Au2 Au 0.33289 0.33289 0.34336 1.00000
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