Navigation

HEAS Data Platform · Materials Science Database

SrW4Au

Alexandria ALEX

Alex-ID: agm005474223 · Space group: F-43m (#216)

Basic Information

Formula
SrW4Au
Alex-ID
agm005474223
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
116.76
ų
Cell a
5.4861
Å
Cell b
5.4861
Å
Cell c
5.4861
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrW4Au
Sr
1.00 · 16.7%
W
4.00 · 66.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0587
eV/atom
Formation energy
0.7988
eV/atom
Corrected total energy
-51.9867
eV
Raw total energy
-51.9867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

W SrAu

Computed at

2023-03-22 00:03:31.627676

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: agm005474223).

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 agm005474223
data_agm005474223
_cell_length_a     5.48613
_cell_length_b     5.48613
_cell_length_c     5.48613
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       116.75679
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  W1 W 0.87775 0.37408 0.37408 1.00000
  W2 W 0.37408 0.37408 0.87775 1.00000
  W3 W 0.37408 0.87775 0.37408 1.00000
  W4 W 0.37408 0.37408 0.37408 1.00000
  Au1 Au 0.75000 0.75000 0.75000 1.00000
Get direct link