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Fe3W2

Alexandria ALEX

Alex-ID: agm005506336 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe3W2
Alex-ID
agm005506336
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
128.12
ų
Cell a
7.2071
Å
Cell b
6.4897
Å
Cell c
4.8720
Å
α angle
77.29
°
β angle
61.45
°
γ angle
41.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3W2
Fe
6.00 · 60.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
0.1797
eV/atom
Corrected total energy
-100.7923
eV
Raw total energy
-100.7923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
11.4261
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Fe7W6 Fe2W

Computed at

2023-03-20 05:48:17.663828

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: agm005506336).

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 agm005506336
data_agm005506336
_cell_length_a     7.20713
_cell_length_b     6.48966
_cell_length_c     4.87204
_cell_angle_alpha  77.29292
_cell_angle_beta   61.44944
_cell_angle_gamma  41.25764
_cell_volume       128.12225
_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 0.30590 0.47668 0.80229 1.00000
  Fe2 Fe 0.41513 0.80229 0.47668 1.00000
  Fe3 Fe 0.77332 0.94410 0.83487 1.00000
  Fe4 Fe 0.44771 0.83487 0.94410 1.00000
  Fe5 Fe 0.00543 0.99457 0.99457 1.00000
  Fe6 Fe 0.25543 0.24457 0.24457 1.00000
  W1 W 0.41706 0.48419 0.24227 1.00000
  W2 W 0.85648 0.24227 0.48419 1.00000
  W3 W 0.76581 0.83294 0.39352 1.00000
  W4 W 0.00773 0.39352 0.83294 1.00000
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