Basic Information
Formula
MoN
MP-ID
mp-999503
Elements
2
Sites
4
Density
7.6151
g/cm³
Volume
47.95
ų
Cell a
2.9751
Å
Cell b
2.9751
Å
Cell c
6.2555
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.54 | 3.1278 | 65.9 | (0,0,0,2) |
| 34.82 | 2.5765 | 15.0 | (1,-1,0,0) |
| 34.82 | 2.5765 | 30.1 | (1,0,-1,0) |
| 37.76 | 2.3823 | 50.0 | (1,-1,0,1) |
| 37.76 | 2.3823 | 100.0 | (1,0,-1,1) |
| 45.62 | 1.9887 | 9.0 | (1,-1,0,2) |
| 45.62 | 1.9887 | 18.0 | (1,0,-1,2) |
| 56.80 | 1.6209 | 59.4 | (1,0,-1,3) |
| 59.07 | 1.5639 | 9.3 | (0,0,0,4) |
| 62.43 | 1.4875 | 19.7 | (2,-1,-1,0) |
| 62.43 | 1.4875 | 9.8 | (1,1,-2,0) |
| 70.04 | 1.3434 | 20.1 | (2,-1,-1,2) |
| 70.04 | 1.3434 | 10.1 | (1,1,-2,2) |
| 70.43 | 1.3369 | 2.7 | (1,-1,0,4) |
| 70.43 | 1.3369 | 5.5 | (1,0,-1,4) |
| 73.51 | 1.2882 | 1.5 | (2,-2,0,0) |
| 73.51 | 1.2882 | 3.0 | (2,0,-2,0) |
| 75.32 | 1.2618 | 6.5 | (2,-2,0,1) |
| 75.32 | 1.2618 | 13.0 | (2,0,-2,1) |
| 80.66 | 1.1912 | 1.7 | (2,-2,0,2) |
| 80.66 | 1.1912 | 3.5 | (2,0,-2,2) |
| 86.47 | 1.1254 | 4.4 | (1,-1,0,5) |
| 86.47 | 1.1254 | 8.7 | (1,0,-1,5) |
| 89.40 | 1.0960 | 5.7 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
-0.29858
eV/atom
Energy/atom
-9.89054
eV/atom
Energy above Hull
0.2476
eV/atom
Uncorrected Energy
-9.7100
eV/atom
Volume/atom
11.99
ų
c/a Ratio
2.1027
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
258.810
GPa
GVRH
59.475
GPa
Young's Modulus E
165.730
GPa
Poisson Ratio ν
0.393
Pugh Ratio K/G
4.352
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.046
Lame λ
219.160
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Mo · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999503
Reference Citation
The crystal structure and related material properties of MoN were obtained from the Materials Project database (MP-ID: mp-999503, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97506263
_cell_length_b 2.97506263
_cell_length_c 6.25553000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001406
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoN
_chemical_formula_sum 'Mo2 N2'
_cell_volume 47.94981187
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333300 0.66666700 0.47220600 1.0
Mo Mo1 1 0.66666700 0.33333300 0.97220600 1.0
N N2 1 0.33333300 0.66666700 0.15299400 1.0
N N3 1 0.66666700 0.33333300 0.65299400 1.0
