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MnMoN2

Alexandria ALEX

Alex-ID: agm071069594 · Space group: P1 (#1)

Basic Information

Formula
MnMoN2
Alex-ID
agm071069594
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.17
ų
Cell a
5.3328
Å
Cell b
5.5230
Å
Cell c
7.8117
Å
α angle
71.30
°
β angle
71.89
°
γ angle
75.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMoN2
Mn
4.00 · 25.0%
Mo
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5114
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-143.9804
eV
Raw total energy
-143.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
6.6052
Total magnetisation
5.7665
μB

Additional Information

Prototype ID

ABC2_12274_spg1

Decomposition

MnMoN2

Computed at

2024-10-14 20:17:15.334061

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: agm071069594).

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 agm071069594
data_agm071069594
_cell_length_a     5.33275
_cell_length_b     5.52301
_cell_length_c     7.81166
_cell_angle_alpha  71.29620
_cell_angle_beta   71.88893
_cell_angle_gamma  75.45151
_cell_volume       204.17357
_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
  Mn1 Mn 0.35096 0.04517 0.17174 1.00000
  Mn2 Mn 0.44982 0.60761 0.47114 1.00000
  Mn3 Mn 0.24458 0.47053 0.86829 1.00000
  Mn4 Mn 0.82367 0.21461 0.10034 1.00000
  Mo1 Mo 0.35428 0.55607 0.16841 1.00000
  Mo2 Mo 0.43855 0.10181 0.45921 1.00000
  Mo3 Mo 0.23525 0.97874 0.87637 1.00000
  Mo4 Mo 0.82263 0.70186 0.12519 1.00000
  N1 N 0.08687 0.21033 0.64567 1.00000
  N2 N 0.66953 0.38095 0.31258 1.00000
  N3 N 0.56123 0.84164 0.97742 1.00000
  N4 N 0.67573 0.75870 0.54901 1.00000
  N5 N 0.06165 0.89251 0.18023 1.00000
  N6 N 0.44028 0.75317 0.67958 1.00000
  N7 N 0.51967 0.31738 0.99685 1.00000
  N8 N 0.19576 0.39407 0.65647 1.00000
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