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Fe6WN4

Alexandria ALEX

Alex-ID: agm005252997 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Fe6WN4
Alex-ID
agm005252997
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
211.17
ų
Cell a
6.7497
Å
Cell b
6.7497
Å
Cell c
4.6352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6WN4
Fe
12.00 · 54.5%
W
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.3299
eV/atom
Formation energy
0.0318
eV/atom
Corrected total energy
-190.3794
eV
Raw total energy
-190.3794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
22.2225
Total magnetisation
6.7100
μB

Additional Information

Prototype ID

AB4C6_424_spg137

Decomposition

Fe3N W2N3 FeN

Computed at

2023-05-09 02:28:58.021162

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: agm005252997).

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 agm005252997
data_agm005252997
_cell_length_a     6.74968
_cell_length_b     6.74968
_cell_length_c     4.63518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.17006
_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 0.51968 1.00000
  Fe2 Fe 0.00000 0.50000 0.98032 1.00000
  Fe3 Fe 0.00000 0.50000 0.48032 1.00000
  Fe4 Fe 0.50000 0.00000 0.01968 1.00000
  Fe5 Fe 0.19265 0.19265 0.50000 1.00000
  Fe6 Fe 0.80735 0.80735 0.50000 1.00000
  Fe7 Fe 0.69265 0.69265 0.00000 1.00000
  Fe8 Fe 0.30735 0.30735 0.00000 1.00000
  Fe9 Fe 0.19265 0.80735 0.50000 1.00000
  Fe10 Fe 0.80735 0.19265 0.50000 1.00000
  Fe11 Fe 0.69265 0.30735 0.00000 1.00000
  Fe12 Fe 0.30735 0.69265 0.00000 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.22955 0.28884 1.00000
  N2 N 0.50000 0.77045 0.28884 1.00000
  N3 N 0.00000 0.72955 0.21116 1.00000
  N4 N 0.00000 0.27045 0.21116 1.00000
  N5 N 0.22955 0.50000 0.71116 1.00000
  N6 N 0.77045 0.50000 0.71116 1.00000
  N7 N 0.72955 0.00000 0.78884 1.00000
  N8 N 0.27045 0.00000 0.78884 1.00000
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