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Ta2Au

Alexandria ALEX

Alex-ID: agm005508709 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ta2Au
Alex-ID
agm005508709
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
214.27
ų
Cell a
4.1735
Å
Cell b
4.1735
Å
Cell c
12.6505
Å
α angle
99.49
°
β angle
99.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Au
Au
4.00 · 33.3%
Ta
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
0.0359
eV/atom
Corrected total energy
-107.4999
eV
Raw total energy
-107.4999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
13.2914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Ta8Au Ta3Au2

Computed at

2023-05-03 18:08:10

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: agm005508709).

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 agm005508709
data_agm005508709
_cell_length_a     4.17351
_cell_length_b     4.17351
_cell_length_c     12.65048
_cell_angle_alpha  99.49460
_cell_angle_beta   99.49460
_cell_angle_gamma  90.00000
_cell_volume       214.26895
_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
  Au1 Au 0.08474 0.08474 0.16948 1.00000
  Au2 Au 0.91526 0.91526 0.83052 1.00000
  Au3 Au 0.33474 0.83474 0.66948 1.00000
  Au4 Au 0.16526 0.66526 0.33052 1.00000
  Ta1 Ta 0.25214 0.25214 0.50428 1.00000
  Ta2 Ta 0.74786 0.74786 0.49572 1.00000
  Ta3 Ta 0.50214 0.00214 0.00428 1.00000
  Ta4 Ta 0.99786 0.49786 0.99572 1.00000
  Ta5 Ta 0.41702 0.41702 0.83404 1.00000
  Ta6 Ta 0.58298 0.58298 0.16596 1.00000
  Ta7 Ta 0.66702 0.16702 0.33404 1.00000
  Ta8 Ta 0.83298 0.33298 0.66596 1.00000
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