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MgSiN2

Elasticity Data ELA

MP-ID: mp-15701 · Space group: I-42d (#122)

Basic Information

Formula
MgSiN2
MP-ID
mp-15701
Elements
3
Sites
8
Density
3.1790
g/cm³
Volume
84.00
ų
Cell a
4.5823
Å
Cell b
4.5823
Å
Cell c
5.1479
Å
α Angle
116.43
°
β Angle
116.43
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
22.36 3.9763 7.0 (0,1,0)
22.36 3.9763 7.0 (1,0,0)
35.66 2.5178 100.0 (1,-1,1)
35.66 2.5178 100.0 (1,1,0)
39.32 2.2912 21.7 (2,0,-1)
45.34 2.0001 6.1 (0,0,2)
45.70 1.9852 2.3 (2,-1,0)
45.70 1.9852 2.3 (2,1,-1)
56.64 1.6249 2.1 (2,-1,1)
56.83 1.6201 16.7 (2,-2,0)
56.83 1.6201 16.7 (2,2,-2)
61.55 1.5068 56.0 (2,0,1)
68.92 1.3624 23.7 (3,-1,0)
68.92 1.3624 23.7 (3,1,-1)
75.52 1.2589 4.8 (2,-2,2)
75.52 1.2589 4.8 (2,2,0)
75.79 1.2552 1.1 (3,2,-2)
77.39 1.2331 17.7 (1,-1,3)
84.59 1.1456 8.7 (4,0,-2)
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Energy Properties

Formation Energy/atom
-1.31666
eV/atom
Energy/atom
-7.24975
eV/atom
Energy above Hull
0.0293
eV/atom
Uncorrected Energy
-7.0693
eV/atom
Volume/atom
10.50
ų
c/a Ratio
1.1234

Electronic Properties

Metallic
Non-metal
Band Gap
3.472
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
174.541
GPa
GVRH
99.161
GPa
Young's Modulus E
250.117
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.760
Vickers Hardness Est.
12.191
GPa
Ductility
Brittle
Anisotropy
2.299
Lame λ
108.434
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
0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.2990
Homogeneous Poisson ν
0.2610
Debye Temperature
843.8
K
Sound Velocity
6,208.6
m/s
Homogeneity
0.2610

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15701
Reference Citation

The crystal structure and related material properties of MgSiN2 were obtained from the Materials Project database (MP-ID: mp-15701, 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_MgSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58234130
_cell_length_b   4.58234134
_cell_length_c   5.14790009
_cell_angle_alpha   116.42774475
_cell_angle_beta   116.42774922
_cell_angle_gamma   90.00000889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiN2
_chemical_formula_sum   'Mg2 Si2 N4'
_cell_volume   83.99653039
_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  0.25000000  0.75000000  0.50000000  1.0
  Mg  Mg1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Si  Si2  1  0.50000000  0.50000000  -0.00000000  1.0
  Si  Si3  1  0.75000000  0.25000000  0.50000000  1.0
  N  N4  1  0.81212577  0.87500000  0.25000000  1.0
  N  N5  1  0.62500000  0.18787423  0.75000000  1.0
  N  N6  1  0.43787423  0.37500000  0.25000000  1.0
  N  N7  1  0.12500000  0.56212577  0.75000000  1.0
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