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MoWN2

Alexandria ALEX

Alex-ID: agm005804242 · Space group: P-3m1 (#164)

Basic Information

Formula
MoWN2
Alex-ID
agm005804242
Elements
3
Sites
4
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
40.96
ų
Cell a
2.8631
Å
Cell b
2.8652
Å
Cell c
6.4324
Å
α angle
116.42
°
β angle
77.16
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoWN2
Mo
1.00 · 25.0%
W
1.00 · 25.0%
N
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.4669
eV/atom
Corrected total energy
-41.5569
eV
Raw total energy
-41.5569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
1.8616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_58_spg1

Decomposition

WN MoN

Computed at

2023-07-14 16:36:29.660407

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: agm005804242).

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 agm005804242
data_agm005804242
_cell_length_a     2.86308
_cell_length_b     2.86520
_cell_length_c     6.43239
_cell_angle_alpha  116.42280
_cell_angle_beta   77.15507
_cell_angle_gamma  119.90023
_cell_volume       40.96476
_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
  Mo1 Mo 0.02317 0.25277 0.05154 1.00000
  W1 W 0.02318 0.75281 0.55155 1.00000
  N1 N 0.35541 0.17066 0.30391 1.00000
  N2 N 0.69093 0.33492 0.79917 1.00000
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