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Fe6W2C

Alexandria ALEX

Alex-ID: agm097650752 · Space group: P4/mmm (#123)

Basic Information

Formula
Fe6W2C
Alex-ID
agm097650752
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
99.95
ų
Cell a
3.7142
Å
Cell b
3.7142
Å
Cell c
7.2450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6W2C
Fe
6.00 · 66.7%
W
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-85.6052
eV
Raw total energy
-85.6052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
6.3915
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Fe6W6C WC Fe

Computed at

2025-04-06 19:00:39

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: agm097650752).

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 agm097650752
data_agm097650752
_cell_length_a     3.71418
_cell_length_b     3.71418
_cell_length_c     7.24501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.94605
_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 0.00000 0.00000 0.75723 1.00000
  Fe2 Fe 0.00000 0.00000 0.24277 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  Fe5 Fe 0.50000 0.00000 0.50000 1.00000
  Fe6 Fe 0.50000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.50000 0.76823 1.00000
  W2 W 0.50000 0.50000 0.23177 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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