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TaNbAu

Alexandria ALEX

Alex-ID: agm005602192 · Space group: P-1 (#2)

Basic Information

Formula
TaNbAu
Alex-ID
agm005602192
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.73
ų
Cell a
5.6450
Å
Cell b
5.0474
Å
Cell c
5.1149
Å
α angle
117.37
°
β angle
79.00
°
γ angle
68.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbAu
Ta
2.00 · 33.3%
Nb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1544
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-50.2728
eV
Raw total energy
-50.2728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
4.2995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8903_spg71

Decomposition

TaNb14Au Nb3Au2 Ta3Au2

Computed at

2023-06-17 21:54:28.895778

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: agm005602192).

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 agm005602192
data_agm005602192
_cell_length_a     5.64499
_cell_length_b     5.04739
_cell_length_c     5.11488
_cell_angle_alpha  117.37378
_cell_angle_beta   79.00159
_cell_angle_gamma  68.71085
_cell_volume       108.73385
_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
  Ta1 Ta 0.46400 0.02986 0.65088 1.00000
  Ta2 Ta 0.96997 0.39558 0.23728 1.00000
  Nb1 Nb 0.96143 0.73133 0.91824 1.00000
  Nb2 Nb 0.47255 0.69410 0.96989 1.00000
  Au1 Au 0.45280 0.38168 0.32637 1.00000
  Au2 Au 0.98117 0.04375 0.56178 1.00000
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