MoN
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1078389 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MoN
MP-ID
mp-1078389
Elements
2
Sites
8
Density
9.1117
g/cm³
Volume
80.15
ų
Cell a
2.8495
Å
Cell b
2.8495
Å
Cell c
11.3982
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.39 | 2.8496 | 58.7 | (0,0,0,4) |
| 36.41 | 2.4677 | 46.0 | (1,-1,0,0) |
| 36.41 | 2.4677 | 92.0 | (1,0,-1,0) |
| 37.28 | 2.4118 | 1.5 | (1,0,-1,1) |
| 48.82 | 1.8654 | 50.0 | (1,-1,0,4) |
| 48.82 | 1.8654 | 100.0 | (1,0,-1,4) |
| 65.51 | 1.4248 | 10.9 | (0,0,0,8) |
| 65.52 | 1.4247 | 22.0 | (2,-1,-1,0) |
| 65.52 | 1.4247 | 11.0 | (1,1,-2,0) |
| 74.45 | 1.2743 | 20.4 | (2,-1,-1,4) |
| 74.45 | 1.2743 | 10.2 | (1,1,-2,4) |
| 77.33 | 1.2339 | 10.3 | (1,-1,0,8) |
| 77.33 | 1.2339 | 20.6 | (1,0,-1,8) |
| 77.34 | 1.2339 | 5.1 | (2,-2,0,0) |
| 77.34 | 1.2339 | 10.3 | (2,0,-2,0) |
| 85.82 | 1.1323 | 9.7 | (2,-2,0,4) |
| 85.82 | 1.1323 | 9.7 | (2,0,-2,4) |
| 85.82 | 1.1323 | 9.7 | (2,0,-2,-4) |
Energy Properties
Formation Energy/atom
-0.53546
eV/atom
Energy/atom
-10.12743
eV/atom
Energy above Hull
0.0108
eV/atom
Uncorrected Energy
-18.1205
eV/atom
Volume/atom
10.02
ų
c/a Ratio
4.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
351.233
GPa
GVRH
217.459
GPa
Young's Modulus E
540.774
GPa
Poisson Ratio ν
0.243
Pugh Ratio K/G
1.615
Vickers Hardness Est.
23.594
GPa
Ductility
Ductile
Anisotropy
0.036
Lame λ
206.260
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.782
Family
Binary Alloy
Matrix Element
Mo · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0360
Homogeneous Poisson ν
0.2430
Debye Temperature
748.2
K
Sound Velocity
5,419.4
m/s
Homogeneity
0.2430
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1078389
Reference Citation
The crystal structure and related material properties of MoN were obtained from the Materials Project database (MP-ID: mp-1078389, 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 2.84946477
_cell_length_b 2.84946477
_cell_length_c 11.39820007
_cell_angle_alpha 90.00000038
_cell_angle_beta 89.99999962
_cell_angle_gamma 120.00008761
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoN
_chemical_formula_sum 'Mo4 N4'
_cell_volume 80.14807737
_cell_formula_units_Z 4
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 0.00000381 0.99999619 0.74999480 1.0
Mo Mo1 1 0.99999619 0.00000381 0.25000595 1.0
Mo Mo2 1 -0.00000000 0.00000000 0.49999541 1.0
Mo Mo3 1 0.00000000 -0.00000000 0.00000451 1.0
N N4 1 0.66666933 0.33333067 0.63014694 1.0
N N5 1 0.33333067 0.66666933 0.36984280 1.0
N N6 1 0.33333049 0.66666951 0.13018512 1.0
N N7 1 0.66666951 0.33333049 0.86982548 1.0
