Navigation

HEAS Data Platform · Materials Science Database

Ta(CuAu2)4

Alexandria ALEX

Alex-ID: agm097462000 · Space group: P1 (#1)

Basic Information

Formula
Ta(CuAu2)4
Alex-ID
agm097462000
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.62
ų
Cell a
4.7769
Å
Cell b
7.6701
Å
Cell c
7.3945
Å
α angle
59.31
°
β angle
73.03
°
γ angle
83.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(CuAu2)4
Ta
1.00 · 7.7%
Cu
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
0.0698
eV/atom
Corrected total energy
-53.8034
eV
Raw total energy
-53.8034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1674_spg1

Decomposition

Cu2Au5 Cu Ta3Au2

Computed at

2025-06-15 05:33:29

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: agm097462000).

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 agm097462000
data_agm097462000
_cell_length_a     4.77686
_cell_length_b     7.67014
_cell_length_c     7.39449
_cell_angle_alpha  59.30672
_cell_angle_beta   73.02615
_cell_angle_gamma  83.46955
_cell_volume       222.62059
_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 0.35532 0.92807 0.14393 1.00000
  Cu1 Cu 0.87739 0.13162 0.00200 1.00000
  Cu2 Cu 0.84540 0.49568 0.90797 1.00000
  Cu3 Cu 0.32616 0.50586 0.44079 1.00000
  Cu4 Cu 0.87598 0.00198 0.41337 1.00000
  Au1 Au 0.42741 0.21132 0.26638 1.00000
  Au2 Au 0.28333 0.62082 0.03974 1.00000
  Au3 Au 0.29893 0.77218 0.58553 1.00000
  Au4 Au 0.31996 0.08215 0.70998 1.00000
  Au5 Au 0.82397 0.72496 0.31388 1.00000
  Au6 Au 0.86252 0.30949 0.48142 1.00000
  Au7 Au 0.39959 0.35262 0.84271 1.00000
  Au8 Au 0.80402 0.86325 0.85230 1.00000
Get direct link