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Si3N4

Elasticity Data ELA

MP-ID: mp-2245 · Space group: P31c (#159)

Basic Information

Formula
Si3N4
MP-ID
mp-2245
Elements
2
Sites
28
Density
3.1864
g/cm³
Volume
292.43
ų
Cell a
7.7522
Å
Cell b
7.7523
Å
Cell c
5.6189
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P31c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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 24)
2θd (Å)Ihkl
13.19 6.7137 34.1 (1,-1,0,0)
13.19 6.7135 34.2 (0,1,-1,0)
13.19 6.7134 34.2 (1,0,-1,0)
20.61 4.3089 100.0 (1,-1,0,1)
20.61 4.3089 99.9 (0,1,-1,-1)
20.61 4.3089 100.0 (1,-1,0,-1)
20.61 4.3089 99.9 (1,0,-1,-1)
20.61 4.3088 99.9 (0,1,-1,1)
20.61 4.3088 99.9 (1,0,-1,1)
22.94 3.8762 85.7 (1,-2,1,0)
22.94 3.8761 85.8 (2,-1,-1,0)
22.95 3.8760 85.8 (1,1,-2,0)
26.55 3.3569 61.5 (2,-2,0,0)
26.55 3.3568 61.6 (0,2,-2,0)
26.55 3.3567 61.6 (2,0,-2,0)
31.03 2.8818 96.1 (2,-2,0,1)
31.03 2.8817 96.1 (2,-2,0,-1)
31.03 2.8817 96.2 (0,2,-2,-1)
31.03 2.8817 96.3 (2,0,-2,-1)
31.03 2.8817 96.2 (0,2,-2,1)
31.03 2.8816 96.3 (2,0,-2,1)
31.85 2.8094 53.6 (0,0,0,2)
34.61 2.5917 86.0 (1,-1,0,2)
34.61 2.5917 85.9 (0,1,-1,-2)
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Energy Properties

Formation Energy/atom
-1.31740
eV/atom
Energy/atom
-10.29402
eV/atom
Energy above Hull
0.0035
eV/atom
Uncorrected Energy
-10.2940
eV/atom
Volume/atom
10.44
ų
c/a Ratio
0.7248

Electronic Properties

Metallic
Non-metal
Band Gap
4.658
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
222.026
GPa
GVRH
133.615
GPa
Young's Modulus E
333.871
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.662
Vickers Hardness Est.
16.347
GPa
Ductility
Ductile
Anisotropy
0.079
Lame λ
132.949
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
1.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0790
Homogeneous Poisson ν
0.2490
Debye Temperature
978.8
K
Sound Velocity
7,188.6
m/s
Homogeneity
0.2490

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2245
Reference Citation

The crystal structure and related material properties of Si3N4 were obtained from the Materials Project database (MP-ID: mp-2245, 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_Si3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75216938
_cell_length_b   7.75231902
_cell_length_c   5.61885196
_cell_angle_alpha   90.00113541
_cell_angle_beta   90.00009886
_cell_angle_gamma   120.00288814
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3N4
_chemical_formula_sum   'Si12 N16'
_cell_volume   292.42902133
_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
  Si  Si0  1  0.08194295  0.56967730  0.19639718  1.0
  Si  Si1  1  0.48765980  0.91797367  0.19632482  1.0
  Si  Si2  1  0.91387376  0.16727090  0.98847927  1.0
  Si  Si3  1  0.56969795  0.08196973  0.69633305  1.0
  Si  Si4  1  0.08614748  0.25342016  0.48846905  1.0
  Si  Si5  1  0.16727227  0.91388606  0.48844407  1.0
  Si  Si6  1  0.43027306  0.51232874  0.19621747  1.0
  Si  Si7  1  0.74660292  0.83273085  0.48834894  1.0
  Si  Si8  1  0.91801529  0.48768904  0.69639262  1.0
  Si  Si9  1  0.51235082  0.43028155  0.69621394  1.0
  Si  Si10  1  0.83273211  0.74661845  0.98835678  1.0
  Si  Si11  1  0.25342714  0.08615076  0.98842568  1.0
  N  N12  1  0.34455661  0.39008463  0.46906888  1.0
  N  N13  1  0.04553717  0.65547847  0.46923354  1.0
  N  N14  1  0.39010237  0.34455444  0.96906532  1.0
  N  N15  1  0.60989362  0.95441213  0.46916457  1.0
  N  N16  1  0.00001998  0.00001973  0.98900807  1.0
  N  N17  1  0.99648297  0.31481679  0.73484545  1.0
  N  N18  1  0.00000806  0.00001881  0.48900836  1.0
  N  N19  1  0.66669869  0.33329280  0.64074727  1.0
  N  N20  1  0.68160746  0.68527730  0.23464202  1.0
  N  N21  1  0.65546389  0.04551855  0.96917387  1.0
  N  N22  1  0.95441688  0.60990772  0.96922766  1.0
  N  N23  1  0.33326093  0.66665132  0.14074341  1.0
  N  N24  1  0.00351565  0.31834364  0.23485088  1.0
  N  N25  1  0.31836574  0.00356362  0.73478478  1.0
  N  N26  1  0.68528252  0.68161728  0.73464333  1.0
  N  N27  1  0.31478692  0.99644454  0.23478171  1.0
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