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Fe5W

Alexandria ALEX

Alex-ID: agm005472602 · Space group: P-62m (#189)

Basic Information

Formula
Fe5W
Alex-ID
agm005472602
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
68.08
ų
Cell a
4.4125
Å
Cell b
4.4125
Å
Cell c
4.0377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5W
Fe
5.00 · 83.3%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.1035
eV/atom
Corrected total energy
-54.6454
eV
Raw total energy
-54.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2394
Total magnetisation
1.1773
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Fe2W Fe

Computed at

2023-03-20 18:44:28.212145

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: agm005472602).

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 agm005472602
data_agm005472602
_cell_length_a     4.41252
_cell_length_b     4.41252
_cell_length_c     4.03765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       68.08221
_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
  Fe1 Fe 0.64116 0.00000 0.00000 1.00000
  Fe2 Fe 0.35884 0.35884 0.00000 1.00000
  Fe3 Fe 0.00000 0.64116 0.00000 1.00000
  Fe4 Fe 0.66667 0.33333 0.50000 1.00000
  Fe5 Fe 0.33333 0.66667 0.50000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
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