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Ta3Au7

Alexandria ALEX

Alex-ID: agm007793418 · Space group: P-1 (#2)

Basic Information

Formula
Ta3Au7
Alex-ID
agm007793418
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.77
ų
Cell a
5.1541
Å
Cell b
6.0224
Å
Cell c
6.3848
Å
α angle
104.33
°
β angle
96.77
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Au7
Ta
3.00 · 30.0%
Au
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
0.1215
eV/atom
Corrected total energy
-57.2843
eV
Raw total energy
-57.2843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
7.7843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_80_spg12

Decomposition

Ta3Au2 Au

Computed at

2024-03-08 07:27:18.516290

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: agm007793418).

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 agm007793418
data_agm007793418
_cell_length_a     5.15409
_cell_length_b     6.02242
_cell_length_c     6.38476
_cell_angle_alpha  104.32879
_cell_angle_beta   96.76643
_cell_angle_gamma  106.95639
_cell_volume       179.76935
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.19074 0.38328 0.39916 1.00000
  Ta3 Ta 0.80926 0.61672 0.60084 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.18752 0.89031 0.39414 1.00000
  Au3 Au 0.81248 0.10969 0.60586 1.00000
  Au4 Au 0.40562 0.30707 0.79334 1.00000
  Au5 Au 0.59438 0.69293 0.20666 1.00000
  Au6 Au 0.40632 0.80698 0.79931 1.00000
  Au7 Au 0.59368 0.19302 0.20069 1.00000
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