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MoWN3

Alexandria ALEX

Alex-ID: agm005285315 · Space group: P-1 (#2)

Basic Information

Formula
MoWN3
Alex-ID
agm005285315
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.06
ų
Cell a
5.9495
Å
Cell b
7.3785
Å
Cell c
7.7882
Å
α angle
104.04
°
β angle
105.50
°
γ angle
106.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoWN3
Mo
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4257
eV/atom
Formation energy
-0.1798
eV/atom
Corrected total energy
-194.1633
eV
Raw total energy
-194.1633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1005
eV
DOS at Fermi level
4.2957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4447_spg2

Decomposition

Mo15N16 MoN2 W2N3

Computed at

2023-05-08 06:12:42.416788

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: agm005285315).

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 agm005285315
data_agm005285315
_cell_length_a     5.94951
_cell_length_b     7.37849
_cell_length_c     7.78819
_cell_angle_alpha  104.04184
_cell_angle_beta   105.50146
_cell_angle_gamma  106.26287
_cell_volume       297.06139
_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 0.83486 0.22964 0.57393 1.00000
  Mo2 Mo 0.16514 0.77036 0.42607 1.00000
  Mo3 Mo 0.82707 0.55680 0.89864 1.00000
  Mo4 Mo 0.17293 0.44320 0.10136 1.00000
  W1 W 0.23513 0.07882 0.15864 1.00000
  W2 W 0.76487 0.92118 0.84136 1.00000
  W3 W 0.26256 0.66111 0.80517 1.00000
  W4 W 0.73744 0.33889 0.19483 1.00000
  N1 N 0.59693 0.69975 0.94285 1.00000
  N2 N 0.40307 0.30025 0.05715 1.00000
  N3 N 0.13572 0.97641 0.34196 1.00000
  N4 N 0.86428 0.02359 0.65804 1.00000
  N5 N 0.09328 0.84585 0.92814 1.00000
  N6 N 0.90672 0.15415 0.07186 1.00000
  N7 N 0.83859 0.58660 0.37989 1.00000
  N8 N 0.16141 0.41340 0.62011 1.00000
  N9 N 0.40163 0.85822 0.68370 1.00000
  N10 N 0.59837 0.14178 0.31630 1.00000
  N11 N 0.35558 0.68048 0.28525 1.00000
  N12 N 0.64442 0.31952 0.71475 1.00000
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