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Co6WN4

Alexandria ALEX

Alex-ID: agm005276335 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Co6WN4
Alex-ID
agm005276335
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
222.15
ų
Cell a
6.5002
Å
Cell b
6.5002
Å
Cell c
5.2575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6WN4
Co
12.00 · 54.5%
W
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-174.7775
eV
Raw total energy
-174.7775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
23.7427
Total magnetisation
7.1878
μB

Additional Information

Prototype ID

AB4C6_121_spg137

Decomposition

W2N3 Co CoN

Computed at

2023-05-09 02:18:03.472824

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: agm005276335).

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 agm005276335
data_agm005276335
_cell_length_a     6.50025
_cell_length_b     6.50025
_cell_length_c     5.25755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.14851
_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
  Co1 Co 0.50000 0.00000 0.21359 1.00000
  Co2 Co 0.00000 0.50000 0.28641 1.00000
  Co3 Co 0.00000 0.50000 0.78641 1.00000
  Co4 Co 0.50000 0.00000 0.71359 1.00000
  Co5 Co 0.20692 0.20692 0.50000 1.00000
  Co6 Co 0.79308 0.79308 0.50000 1.00000
  Co7 Co 0.70692 0.70692 0.00000 1.00000
  Co8 Co 0.29308 0.29308 0.00000 1.00000
  Co9 Co 0.20692 0.79308 0.50000 1.00000
  Co10 Co 0.79308 0.20692 0.50000 1.00000
  Co11 Co 0.70692 0.29308 0.00000 1.00000
  Co12 Co 0.29308 0.70692 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 0.27958 0.24442 1.00000
  N2 N 0.50000 0.72042 0.24442 1.00000
  N3 N 0.00000 0.77958 0.25558 1.00000
  N4 N 0.00000 0.22042 0.25558 1.00000
  N5 N 0.27958 0.50000 0.75558 1.00000
  N6 N 0.72042 0.50000 0.75558 1.00000
  N7 N 0.77958 0.00000 0.74442 1.00000
  N8 N 0.22042 0.00000 0.74442 1.00000
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