Navigation

HEAS Data Platform · Materials Science Database

TaFeAu4

Alexandria ALEX

Alex-ID: agm005461684 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
TaFeAu4
Alex-ID
agm005461684
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
109.93
ų
Cell a
5.3771
Å
Cell b
5.3771
Å
Cell c
5.3771
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFeAu4
Ta
1.00 · 16.7%
Fe
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5777
eV/atom
Formation energy
0.5059
eV/atom
Corrected total energy
-30.3896
eV
Raw total energy
-30.3896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
6.3661
Total magnetisation
1.5552
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

TaFe2 Au Ta3Au2

Computed at

2023-03-20 20:40:54.575685

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: agm005461684).

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 agm005461684
data_agm005461684
_cell_length_a     5.37708
_cell_length_b     5.37708
_cell_length_c     5.37708
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       109.93226
_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
  Fe1 Fe 0.75000 0.75000 0.75000 1.00000
  Au1 Au 0.87448 0.37517 0.37517 1.00000
  Au2 Au 0.37517 0.37517 0.87448 1.00000
  Au3 Au 0.37517 0.87448 0.37517 1.00000
  Au4 Au 0.37517 0.37517 0.37517 1.00000
Get direct link