Navigation

HEAS Data Platform · Materials Science Database

MoN2

Alexandria ALEX

Alex-ID: agm071188231 · Space group: Pm (#6)

Basic Information

Formula
MoN2
Alex-ID
agm071188231
Elements
2
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
128.98
ų
Cell a
2.9026
Å
Cell b
6.1576
Å
Cell c
7.3254
Å
α angle
99.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoN2
Mo
4.00 · 33.3%
N
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5575
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-106.7394
eV
Raw total energy
-106.7394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
4.3910
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2_786_spg62

Decomposition

MoN2

Computed at

2024-10-14 20:23:19.131325

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: agm071188231).

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 agm071188231
data_agm071188231
_cell_length_a     2.90257
_cell_length_b     6.15757
_cell_length_c     7.32536
_cell_angle_alpha  99.89853
_cell_angle_beta   90.00114
_cell_angle_gamma  90.00003
_cell_volume       128.97545
_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 0.04423 0.33446 0.06811 1.00000
  Mo2 Mo 0.04421 0.83012 0.13894 1.00000
  Mo3 Mo 0.54421 0.05302 0.61189 1.00000
  Mo4 Mo 0.54421 0.53887 0.59319 1.00000
  N1 N 0.54421 0.97301 0.01686 1.00000
  N2 N 0.54422 0.41706 0.28602 1.00000
  N3 N 0.04420 0.48658 0.79858 1.00000
  N4 N 0.04421 0.92196 0.41446 1.00000
  N5 N 0.04420 0.30374 0.65932 1.00000
  N6 N 0.04420 0.77336 0.53937 1.00000
  N7 N 0.54422 0.57467 0.17515 1.00000
  N8 N 0.54422 0.12650 0.90673 1.00000
Get direct link