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Fe3W

Alexandria ALEX

Alex-ID: agm005489713 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe3W
Alex-ID
agm005489713
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.54
ų
Cell a
7.6975
Å
Cell b
7.6975
Å
Cell c
7.6975
Å
α angle
152.74
°
β angle
152.74
°
γ angle
38.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3W
Fe
6.00 · 75.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.0872
eV/atom
Corrected total energy
-75.9850
eV
Raw total energy
-75.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
9.1176
Total magnetisation
5.0074
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Fe2W Fe

Computed at

2023-03-18 21:30:09.350218

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: agm005489713).

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 agm005489713
data_agm005489713
_cell_length_a     7.69755
_cell_length_b     7.69755
_cell_length_c     7.69755
_cell_angle_alpha  152.73641
_cell_angle_beta   152.73641
_cell_angle_gamma  38.93887
_cell_volume       95.54249
_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 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.12337 0.12337 0.00000 1.00000
  Fe3 Fe 0.87663 0.87663 0.00000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  Fe5 Fe 0.25000 0.75000 0.50000 1.00000
  Fe6 Fe 0.00000 0.50000 0.50000 1.00000
  W1 W 0.37610 0.37610 0.00000 1.00000
  W2 W 0.62390 0.62390 0.00000 1.00000
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