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CoWN3

Alexandria ALEX

Alex-ID: agm005221409 · Space group: P-1 (#2)

Basic Information

Formula
CoWN3
Alex-ID
agm005221409
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.06
ų
Cell a
5.6225
Å
Cell b
7.4581
Å
Cell c
7.8885
Å
α angle
64.72
°
β angle
69.63
°
γ angle
79.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoWN3
Co
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
-0.0363
eV/atom
Corrected total energy
-176.4637
eV
Raw total energy
-176.4636
eV

Electronic Structure

Indirect band gap
0.1638
eV
Direct band gap
0.2560
eV
DOS at Fermi level
4.2430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4502_spg2

Decomposition

W2N3 N2 CoN

Computed at

2023-05-08 06:22:40.622267

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: agm005221409).

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 agm005221409
data_agm005221409
_cell_length_a     5.62254
_cell_length_b     7.45805
_cell_length_c     7.88847
_cell_angle_alpha  64.71598
_cell_angle_beta   69.62690
_cell_angle_gamma  79.06541
_cell_volume       280.06120
_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 0.61582 0.83067 0.60109 1.00000
  Co2 Co 0.38418 0.16933 0.39891 1.00000
  Co3 Co 0.87474 0.18327 0.40496 1.00000
  Co4 Co 0.12526 0.81673 0.59504 1.00000
  W1 W 0.03772 0.96693 0.17757 1.00000
  W2 W 0.96228 0.03307 0.82243 1.00000
  W3 W 0.27594 0.57290 0.42306 1.00000
  W4 W 0.72406 0.42710 0.57694 1.00000
  N1 N 0.69752 0.03484 0.34352 1.00000
  N2 N 0.30248 0.96516 0.65648 1.00000
  N3 N 0.10130 0.16856 0.93917 1.00000
  N4 N 0.89870 0.83144 0.06083 1.00000
  N5 N 0.18468 0.04775 0.34105 1.00000
  N6 N 0.81532 0.95225 0.65895 1.00000
  N7 N 0.07395 0.33440 0.46727 1.00000
  N8 N 0.92605 0.66560 0.53273 1.00000
  N9 N 0.33811 0.76119 0.17941 1.00000
  N10 N 0.66189 0.23881 0.82059 1.00000
  N11 N 0.56069 0.35465 0.42839 1.00000
  N12 N 0.43931 0.64535 0.57161 1.00000
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