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FeWAuS

Alexandria ALEX

Alex-ID: agm002129786 · Space group: Cm (#8)

Basic Information

Formula
FeWAuS
Alex-ID
agm002129786
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
132.24
ų
Cell a
6.3391
Å
Cell b
2.9949
Å
Cell c
8.4812
Å
α angle
90.00
°
β angle
124.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeWAuS
S
2.00 · 25.0%
Au
2.00 · 25.0%
Fe
2.00 · 25.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5275
eV/atom
Formation energy
0.0421
eV/atom
Corrected total energy
-57.3046
eV
Raw total energy
-55.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.0466
Total magnetisation
4.8182
μB

Additional Information

Prototype ID

ABCD_375_spg8

Decomposition

WS2 Fe2W Au

Computed at

2021-11-16 20:41:55

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: agm002129786).

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 agm002129786
data_agm002129786
_cell_length_a     6.33910
_cell_length_b     2.99492
_cell_length_c     8.48119
_cell_angle_alpha  90.00000
_cell_angle_beta   124.78674
_cell_angle_gamma  90.00000
_cell_volume       132.23949
_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
  S1 S 0.58867 0.00000 0.24498 1.00000
  S2 S 0.58867 0.50000 0.74498 1.00000
  Au1 Au 0.03492 0.00000 0.70351 1.00000
  Au2 Au 0.03492 0.50000 0.20351 1.00000
  Fe1 Fe 0.29516 0.00000 0.53050 1.00000
  Fe2 Fe 0.29516 0.50000 0.03050 1.00000
  W1 W 0.58194 0.00000 0.95934 1.00000
  W2 W 0.58194 0.50000 0.45934 1.00000
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