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MoN2

Alexandria ALEX

Alex-ID: agm070973142 · Space group: P-1 (#2)

Basic Information

Formula
MoN2
Alex-ID
agm070973142
Elements
2
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
363.72
ų
Cell a
6.9775
Å
Cell b
7.3682
Å
Cell c
8.4572
Å
α angle
92.46
°
β angle
115.72
°
γ angle
108.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoN2
Mo
6.00 · 33.3%
N
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4341
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-162.3305
eV
Raw total energy
-162.3305
eV

Electronic Structure

Indirect band gap
0.0447
eV
Direct band gap
0.2337
eV
DOS at Fermi level
2.7592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8443_spg2

Decomposition

MoN2

Computed at

2024-08-14 14:04:55.427577

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: agm070973142).

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 agm070973142
data_agm070973142
_cell_length_a     6.97749
_cell_length_b     7.36821
_cell_length_c     8.45721
_cell_angle_alpha  92.45900
_cell_angle_beta   115.71921
_cell_angle_gamma  108.27835
_cell_volume       363.72447
_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 0.00443 0.49658 0.17330 1.00000
  Mo2 Mo 0.99557 0.50342 0.82670 1.00000
  Mo3 Mo 0.03700 0.18338 0.48915 1.00000
  Mo4 Mo 0.96300 0.81662 0.51085 1.00000
  Mo5 Mo 0.49134 0.70763 0.29839 1.00000
  Mo6 Mo 0.50866 0.29237 0.70161 1.00000
  N1 N 0.34343 0.42770 0.58236 1.00000
  N2 N 0.25783 0.05648 0.64200 1.00000
  N3 N 0.74217 0.94352 0.35800 1.00000
  N4 N 0.65657 0.57230 0.41764 1.00000
  N5 N 0.23118 0.53021 0.06779 1.00000
  N6 N 0.72462 0.24199 0.63495 1.00000
  N7 N 0.27538 0.75801 0.36505 1.00000
  N8 N 0.76882 0.46979 0.93221 1.00000
  N9 N 0.10538 0.71438 0.39731 1.00000
  N10 N 0.04417 0.71884 0.74952 1.00000
  N11 N 0.95583 0.28116 0.25048 1.00000
  N12 N 0.89462 0.28562 0.60269 1.00000
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