Navigation

HEAS Data Platform · Materials Science Database

Ta5W4Au

Alexandria ALEX

Alex-ID: agm006118625 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ta5W4Au
Alex-ID
agm006118625
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
173.09
ų
Cell a
3.2692
Å
Cell b
3.2692
Å
Cell c
16.1945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5W4Au
Ta
5.00 · 50.0%
W
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.0614
eV/atom
Corrected total energy
-114.9676
eV
Raw total energy
-114.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Ta3W4 Ta3W2 Ta3Au2

Computed at

2023-10-18 05:59:34

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: agm006118625).

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 agm006118625
data_agm006118625
_cell_length_a     3.26924
_cell_length_b     3.26924
_cell_length_c     16.19449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.08516
_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 0.50000 0.50000 0.10788 1.00000
  Ta2 Ta 0.50000 0.50000 0.30096 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Ta4 Ta 0.50000 0.50000 0.69904 1.00000
  Ta5 Ta 0.50000 0.50000 0.89212 1.00000
  W1 W 0.00000 0.00000 0.20062 1.00000
  W2 W 0.00000 0.00000 0.40112 1.00000
  W3 W 0.00000 0.00000 0.59888 1.00000
  W4 W 0.00000 0.00000 0.79938 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link