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TcAu

Alexandria ALEX

Alex-ID: agm005476598 · Space group: Cm (#8)

Basic Information

Formula
TcAu
Alex-ID
agm005476598
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.98
ų
Cell a
5.5071
Å
Cell b
5.5071
Å
Cell c
6.6545
Å
α angle
75.29
°
β angle
75.29
°
γ angle
30.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAu
Tc
3.00 · 50.0%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
0.2572
eV/atom
Corrected total energy
-39.3871
eV
Raw total energy
-39.3871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0829
eV
DOS at Fermi level
5.6573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1532_spg8

Decomposition

Au Tc

Computed at

2023-03-22 00:39:54.273469

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: agm005476598).

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 agm005476598
data_agm005476598
_cell_length_a     5.50708
_cell_length_b     5.50708
_cell_length_c     6.65446
_cell_angle_alpha  75.28664
_cell_angle_beta   75.28664
_cell_angle_gamma  30.21255
_cell_volume       97.97841
_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 0.98468 0.98468 0.98883 1.00000
  Tc2 Tc 0.94263 0.94263 0.63178 1.00000
  Tc3 Tc 0.29577 0.29577 0.93502 1.00000
  Au1 Au 0.61077 0.61077 0.25820 1.00000
  Au2 Au 0.33674 0.33674 0.33981 1.00000
  Au3 Au 0.66274 0.66274 0.67970 1.00000
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