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MgMoN2

Elasticity Data ELA

MP-ID: mp-864954 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MgMoN2
MP-ID
mp-864954
Elements
3
Sites
8
Density
6.3748
g/cm³
Volume
77.24
ų
Cell a
2.9109
Å
Cell b
2.9109
Å
Cell c
10.5259
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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.85 5.2629 100.0 (0,0,0,2)
34.07 2.6315 30.4 (0,0,0,4)
35.61 2.5209 3.9 (1,-1,0,0)
35.61 2.5209 7.8 (1,0,-1,0)
36.66 2.4516 24.8 (1,-1,0,1)
36.66 2.4516 49.7 (1,0,-1,1)
39.64 2.2735 24.1 (1,-1,0,2)
39.64 2.2735 48.1 (1,0,-1,2)
44.24 2.0473 30.4 (1,-1,0,3)
44.24 2.0473 60.7 (1,0,-1,3)
52.14 1.7543 4.6 (0,0,0,6)
56.99 1.6158 13.9 (1,-1,0,5)
56.99 1.6158 27.9 (1,0,-1,5)
63.97 1.4554 20.6 (2,-1,-1,0)
63.97 1.4554 10.3 (1,1,-2,0)
64.74 1.4400 5.2 (1,-1,0,6)
64.74 1.4400 10.3 (1,0,-1,6)
66.67 1.4028 9.4 (2,-1,-1,2)
66.67 1.4028 4.7 (1,1,-2,2)
71.74 1.3157 7.2 (0,0,0,8)
73.31 1.2914 3.7 (1,-1,0,7)
73.31 1.2914 7.4 (1,0,-1,7)
74.50 1.2736 13.8 (2,-1,-1,4)
74.50 1.2736 6.9 (1,1,-2,4)
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Energy Properties

Formation Energy/atom
-1.03875
eV/atom
Energy/atom
-8.32691
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2173
eV/atom
Volume/atom
9.65
ų
c/a Ratio
3.6160

Electronic Properties

Metallic
Non-metal
Band Gap
0.741
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
246.262
GPa
GVRH
183.147
GPa
Young's Modulus E
440.292
GPa
Poisson Ratio ν
0.202
Pugh Ratio K/G
1.345
Vickers Hardness Est.
26.806
GPa
Ductility
Ductile
Anisotropy
0.075
Lame λ
124.164
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0750
Homogeneous Poisson ν
0.2020
Debye Temperature
827.2
K
Sound Velocity
5,918.7
m/s
Homogeneity
0.2020

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864954
Reference Citation

The crystal structure and related material properties of MgMoN2 were obtained from the Materials Project database (MP-ID: mp-864954, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_MgMoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91087386
_cell_length_b   2.91087386
_cell_length_c   10.52584666
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMoN2
_chemical_formula_sum   'Mg2 Mo2 N4'
_cell_volume   77.23859089
_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
  Mg  Mg0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Mg  Mg1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Mo  Mo2  1  0.66666600  0.33333100  0.25000000  1.0
  Mo  Mo3  1  0.33333500  0.66667000  0.75000000  1.0
  N  N4  1  0.33333300  0.66666600  0.12743637  1.0
  N  N5  1  0.33333300  0.66666600  0.37256363  1.0
  N  N6  1  0.66666800  0.33333500  0.62743637  1.0
  N  N7  1  0.66666800  0.33333500  0.87256363  1.0
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