Mg3N2
Elasticity Data ELAMP-ID: mp-1559 · Space group: Ia-3 (#206)
Basic Information
Formula
Mg3N2
MP-ID
mp-1559
Elements
2
Sites
40
Density
2.7372
g/cm³
Volume
489.83
ų
Cell a
8.6010
Å
Cell b
8.6010
Å
Cell c
8.6010
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Ia-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.86 | 4.9659 | 1.5 | (1,-1,1) |
| 21.92 | 4.0547 | 17.0 | (1,1,0) |
| 21.92 | 4.0546 | 22.7 | (2,0,-1) |
| 21.92 | 4.0546 | 11.3 | (1,0,-2) |
| 21.92 | 4.0545 | 11.3 | (2,-1,-1) |
| 21.92 | 4.0545 | 5.7 | (1,1,-2) |
| 31.20 | 2.8672 | 24.4 | (1,1,1) |
| 31.20 | 2.8670 | 24.4 | (3,-1,-1) |
| 31.20 | 2.8670 | 24.4 | (1,-3,1) |
| 31.20 | 2.8670 | 24.4 | (1,1,-3) |
| 33.77 | 2.6544 | 29.0 | (2,1,0) |
| 33.77 | 2.6544 | 14.5 | (1,0,2) |
| 33.77 | 2.6544 | 29.0 | (3,0,-1) |
| 33.77 | 2.6544 | 14.5 | (1,0,-3) |
| 33.77 | 2.6543 | 14.5 | (3,-2,0) |
| 33.77 | 2.6543 | 14.5 | (3,0,-2) |
| 33.77 | 2.6543 | 14.5 | (2,0,-3) |
| 33.77 | 2.6543 | 14.5 | (3,-2,-1) |
| 33.77 | 2.6543 | 29.0 | (3,-1,-2) |
| 36.18 | 2.4829 | 44.2 | (2,2,-2) |
| 36.18 | 2.4829 | 88.3 | (2,-2,2) |
| 42.70 | 2.1175 | 40.0 | (2,1,1) |
| 42.70 | 2.1174 | 26.7 | (4,-1,-1) |
| 42.70 | 2.1174 | 13.3 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.94224
eV/atom
Energy/atom
-7.09532
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.0953
eV/atom
Volume/atom
12.25
ų
c/a Ratio
-
Electronic Properties
Metallic
Non-metal
Band Gap
1.510
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
110.105
GPa
GVRH
77.845
GPa
Young's Modulus E
188.995
GPa
Poisson Ratio ν
0.214
Pugh Ratio K/G
1.414
Vickers Hardness Est.
14.030
GPa
Ductility
Ductile
Anisotropy
0.060
Lame λ
58.208
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0600
Homogeneous Poisson ν
0.2140
Debye Temperature
761.3
K
Sound Velocity
5,896.3
m/s
Homogeneity
0.2140
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1559
Reference Citation
The crystal structure and related material properties of Mg3N2 were obtained from the Materials Project database (MP-ID: mp-1559, 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
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Raw CIF Data
# generated using pymatgen
data_Mg3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60101094
_cell_length_b 8.60101065
_cell_length_c 8.60100680
_cell_angle_alpha 109.47019959
_cell_angle_beta 109.47020083
_cell_angle_gamma 109.47021190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3N2
_chemical_formula_sum 'Mg24 N16'
_cell_volume 489.82701046
_cell_formula_units_Z 8
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 0.04121857 0.26976211 0.00638495 1.0
Mg Mg1 1 0.27145701 0.73662275 0.23023170 1.0
Mg Mg2 1 0.76338423 0.03483653 0.49362374 1.0
Mg Mg3 1 0.45878146 0.46517024 0.22855145 1.0
Mg Mg4 1 0.22855038 0.45878179 0.46517070 1.0
Mg Mg5 1 0.26976149 0.00638603 0.04121592 1.0
Mg Mg6 1 0.23022743 0.27145458 0.73661859 1.0
Mg Mg7 1 0.03483888 0.49362356 0.76338959 1.0
Mg Mg8 1 0.49362321 0.76338659 0.03483515 1.0
Mg Mg9 1 0.73662026 0.23022836 0.27145275 1.0
Mg Mg10 1 0.00638512 0.04121891 0.26976330 1.0
Mg Mg11 1 0.46517238 0.22854859 0.45878360 1.0
Mg Mg12 1 0.96516345 0.50637790 0.23661304 1.0
Mg Mg13 1 0.76976784 0.72854570 0.26337854 1.0
Mg Mg14 1 0.73024045 0.99361466 0.95878328 1.0
Mg Mg15 1 0.77144921 0.54121332 0.53482647 1.0
Mg Mg16 1 0.54121763 0.53482705 0.77144870 1.0
Mg Mg17 1 0.23661107 0.96516204 0.50637727 1.0
Mg Mg18 1 0.72854662 0.26338185 0.76977391 1.0
Mg Mg19 1 0.95878657 0.73024287 0.99361703 1.0
Mg Mg20 1 0.50637674 0.23661451 0.96516361 1.0
Mg Mg21 1 0.26337840 0.76976981 0.72854490 1.0
Mg Mg22 1 0.99361330 0.95878159 0.73023755 1.0
Mg Mg23 1 0.53482864 0.77144813 0.54121869 1.0
N N24 1 0.00000195 0.50000205 0.00000166 1.0
N N25 1 0.50000013 0.00000000 0.00000007 1.0
N N26 1 0.99999802 0.00000000 0.49999938 1.0
N N27 1 0.49999981 0.49999803 0.49999968 1.0
N N28 1 0.24999801 0.71889100 0.46889058 1.0
N N29 1 0.03110920 0.75000029 0.78110923 1.0
N N30 1 0.78110893 0.03110982 0.75000048 1.0
N N31 1 0.46888982 0.24999617 0.71888953 1.0
N N32 1 0.71889018 0.46889065 0.24999732 1.0
N N33 1 0.75000166 0.78110973 0.03110973 1.0
N N34 1 0.75000355 0.28110966 0.53111049 1.0
N N35 1 0.96889003 0.24999944 0.21888897 1.0
N N36 1 0.21889027 0.96889110 0.24999964 1.0
N N37 1 0.53110914 0.75000186 0.28110949 1.0
N N38 1 0.28111021 0.53110988 0.75000168 1.0
N N39 1 0.24999877 0.21888986 0.96888864 1.0
