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Fe2WAu

Alexandria ALEX

Alex-ID: agm004196462 · Space group: Pm (#6)

Basic Information

Formula
Fe2WAu
Alex-ID
agm004196462
Elements
3
Sites
4
Space group
Pm (#6)
Crystal system
monoclinic
Volume
57.40
ų
Cell a
3.9429
Å
Cell b
2.7070
Å
Cell c
5.7491
Å
α angle
69.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2WAu
Au
1.00 · 25.0%
Fe
2.00 · 50.0%
W
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2888
eV/atom
Formation energy
0.2676
eV/atom
Corrected total energy
-32.0855
eV
Raw total energy
-32.0855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.2100
Total magnetisation
4.0516
μB

Additional Information

Prototype ID

ABC2_222_spg10

Decomposition

Fe2W Au

Computed at

2023-03-09 08:02:44.429973

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: agm004196462).

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 agm004196462
data_agm004196462
_cell_length_a     3.94287
_cell_length_b     2.70702
_cell_length_c     5.74907
_cell_angle_alpha  69.30908
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       57.40454
_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
  Au1 Au 0.50000 0.75430 0.76047 1.00000
  Fe1 Fe 0.00000 0.04143 0.02741 1.00000
  Fe2 Fe 0.50000 0.23630 0.24584 1.00000
  W1 W 0.00000 0.46797 0.46627 1.00000
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