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Si3N2

Elasticity Data ELA

MP-ID: mp-971682 · Space group: Pm-3m (#221)

Basic Information

Formula
Si3N2
MP-ID
mp-971682
Elements
2
Sites
20
Density
2.4790
g/cm³
Volume
300.81
ų
Cell a
6.7003
Å
Cell b
6.7003
Å
Cell c
6.7003
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.21 6.7003 18.1 (1,0,0)
18.73 4.7379 67.4 (1,1,0)
22.99 3.8685 20.6 (1,1,1)
26.61 3.3502 43.3 (2,0,0)
29.82 2.9965 81.9 (2,1,0)
32.74 2.7354 34.1 (2,1,1)
40.38 2.2335 100.0 (2,2,1)
44.87 2.0202 12.3 (3,1,1)
46.98 1.9342 1.6 (2,2,2)
51.00 1.7907 17.5 (3,2,1)
54.80 1.6751 4.7 (4,0,0)
56.64 1.6251 21.2 (4,1,0)
58.44 1.5793 60.4 (4,1,1)
61.93 1.4982 15.3 (4,2,0)
63.64 1.4621 3.3 (4,2,1)
65.32 1.4285 1.6 (3,3,2)
68.62 1.3677 9.6 (4,2,2)
71.84 1.3141 8.8 (5,1,0)
73.43 1.2895 20.9 (5,1,1)
76.57 1.2442 13.2 (5,2,0)
78.13 1.2233 10.8 (5,2,1)
82.74 1.1664 15.3 (5,2,2)
84.27 1.1491 4.7 (5,3,0)
85.79 1.1326 6.8 (5,3,1)
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Energy Properties

Formation Energy/atom
-0.67370
eV/atom
Energy/atom
-9.58945
eV/atom
Energy above Hull
0.2510
eV/atom
Uncorrected Energy
-7.1041
eV/atom
Volume/atom
15.04
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.122
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
142.078
GPa
GVRH
72.850
GPa
Young's Modulus E
186.649
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.950
Vickers Hardness Est.
8.250
GPa
Ductility
Brittle
Anisotropy
0.033
Lame λ
93.511
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
1.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0330
Homogeneous Poisson ν
0.2810
Debye Temperature
728.3
K
Sound Velocity
6,040.7
m/s
Homogeneity
0.2810

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-971682
Reference Citation

The crystal structure and related material properties of Si3N2 were obtained from the Materials Project database (MP-ID: mp-971682, 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_Si3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70034400
_cell_length_b   6.70034400
_cell_length_c   6.70034400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3N2
_chemical_formula_sum   'Si12 N8'
_cell_volume   300.80932886
_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  0.32172200  0.32172200  0.00000000  1.0
  Si  Si1  1  0.67827800  0.67827800  0.00000000  1.0
  Si  Si2  1  0.67827800  0.32172200  0.00000000  1.0
  Si  Si3  1  0.32172200  0.67827800  0.00000000  1.0
  Si  Si4  1  0.00000000  0.32172200  0.67827800  1.0
  Si  Si5  1  0.00000000  0.67827800  0.32172200  1.0
  Si  Si6  1  0.00000000  0.67827800  0.67827800  1.0
  Si  Si7  1  0.00000000  0.32172200  0.32172200  1.0
  Si  Si8  1  0.32172200  0.00000000  0.67827800  1.0
  Si  Si9  1  0.67827800  0.00000000  0.32172200  1.0
  Si  Si10  1  0.32172200  0.00000000  0.32172200  1.0
  Si  Si11  1  0.67827800  0.00000000  0.67827800  1.0
  N  N12  1  0.22141700  0.22141700  0.77858300  1.0
  N  N13  1  0.77858300  0.77858300  0.77858300  1.0
  N  N14  1  0.77858300  0.22141700  0.22141700  1.0
  N  N15  1  0.22141700  0.77858300  0.22141700  1.0
  N  N16  1  0.77858300  0.77858300  0.22141700  1.0
  N  N17  1  0.22141700  0.22141700  0.22141700  1.0
  N  N18  1  0.22141700  0.77858300  0.77858300  1.0
  N  N19  1  0.77858300  0.22141700  0.77858300  1.0
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