mp-11607: Si3N4 (cubic, I-43d, 220)

material

Si₃N₄

ID:

mp-11607

DOI:

10.17188/1188103

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Trisilicon tetranitride

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -1.214 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.100 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 3.41 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Si₃N₄
Band Gap 4.097 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin I43d [220]
Hall I 4bd 2c 3
Point Group 43m
Crystal System cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
CdS (mp-672)	<0 0 1>	<1 1 1>	0.003	291.7
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	0.010	210.5
MgO (mp-1265)	<1 1 1>	<1 1 1>	0.017	218.7
ZnO (mp-2133)	<0 0 1>	<1 1 1>	0.017	291.7
Ni (mp-23)	<1 0 0>	<1 0 0>	0.032	210.5
YVO₄ (mp-19133)	<0 0 1>	<1 0 0>	0.043	210.5
Ge(Bi₃O₅)₄ (mp-23352)	<1 0 0>	<1 0 0>	0.051	210.5
WSe₂ (mp-1821)	<0 0 1>	<1 0 0>	0.065	336.8
MoSe₂ (mp-1634)	<0 0 1>	<1 0 0>	0.065	336.8
Bi₂Se₃ (mp-541837)	<0 0 1>	<1 1 1>	0.078	291.7
Cu (mp-30)	<1 0 0>	<1 0 0>	0.080	168.4
LiF (mp-1138)	<1 0 0>	<1 0 0>	0.082	84.2
Cu (mp-30)	<1 1 1>	<1 1 1>	0.092	291.7
BaTiO₃ (mp-5986)	<0 0 1>	<1 0 0>	0.101	210.5
LiGaO₂ (mp-5854)	<1 0 0>	<1 1 0>	0.140	178.6
BN (mp-984)	<1 0 1>	<1 1 1>	0.144	218.7
C (mp-66)	<1 0 0>	<1 0 0>	0.158	168.4
Ge (mp-32)	<1 0 0>	<1 0 0>	0.166	168.4
GaN (mp-804)	<0 0 1>	<1 1 0>	0.176	178.6
C (mp-66)	<1 1 1>	<1 1 1>	0.180	291.7
SiC (mp-11714)	<0 0 1>	<1 1 0>	0.197	297.7
SiC (mp-7631)	<0 0 1>	<1 1 0>	0.199	297.7
SrTiO₃ (mp-4651)	<1 0 0>	<1 1 0>	0.201	178.6
CaCO₃ (mp-3953)	<0 0 1>	<1 1 1>	0.210	291.7
C (mp-48)	<0 0 1>	<1 1 0>	0.217	238.1
CdS (mp-672)	<1 1 1>	<1 0 0>	0.218	210.5
YAlO₃ (mp-3792)	<0 1 1>	<1 1 1>	0.246	145.8
WS₂ (mp-224)	<0 0 1>	<1 1 0>	0.250	178.6
MoS₂ (mp-1434)	<0 0 1>	<1 1 0>	0.251	178.6
TiO₂ (mp-2657)	<1 0 0>	<1 1 1>	0.267	218.7
GaAs (mp-2534)	<1 0 0>	<1 0 0>	0.285	168.4
ZnO (mp-2133)	<1 0 0>	<1 0 0>	0.300	210.5
Fe₂O₃ (mp-24972)	<0 0 1>	<1 1 1>	0.348	291.7
Bi₂Te₃ (mp-34202)	<0 0 1>	<1 1 1>	0.352	218.7
YAlO₃ (mp-3792)	<0 1 0>	<1 1 0>	0.356	119.1
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.375	168.4
InAs (mp-20305)	<1 0 0>	<1 0 0>	0.383	336.8
YAlO₃ (mp-3792)	<1 0 1>	<1 1 1>	0.402	145.8
GaSe (mp-1943)	<0 0 1>	<1 0 0>	0.402	126.3
Mg (mp-153)	<0 0 1>	<1 0 0>	0.406	210.5
LiGaO₂ (mp-5854)	<1 1 0>	<1 1 0>	0.412	238.1
ZnTe (mp-2176)	<1 0 0>	<1 0 0>	0.424	336.8
CsI (mp-614603)	<1 1 0>	<1 1 0>	0.454	178.6
MgF₂ (mp-1249)	<1 0 0>	<1 0 0>	0.468	252.6
LaAlO₃ (mp-2920)	<1 0 1>	<1 1 0>	0.473	297.7
TiO₂ (mp-2657)	<1 1 1>	<1 0 0>	0.477	294.7
LaF₃ (mp-905)	<1 0 0>	<1 0 0>	0.481	210.5
NdGaO₃ (mp-3196)	<1 0 0>	<1 1 0>	0.495	178.6
Ni (mp-23)	<1 1 0>	<1 0 0>	0.495	336.8
MgF₂ (mp-1249)	<1 1 1>	<1 1 0>	0.496	59.5

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
371	193	193	0	0	0
193	371	193	0	0	0
193	193	371	0	0	0
0	0	0	209	0	0
0	0	0	0	209	0
0	0	0	0	0	209

Compliance Tensor Sij (10^-12Pa^-1)
4.2	-1.4	-1.4	0	0	0
-1.4	4.2	-1.4	0	0	0
-1.4	-1.4	4.2	0	0	0
0	0	0	4.8	0	0
0	0	0	0	4.8	0
0	0	0	0	0	4.8

Shear Modulus G_V 161 GPa	Bulk Modulus K_V 252 GPa
Shear Modulus G_R 136 GPa	Bulk Modulus K_R 252 GPa
Shear Modulus G_VRH 149 GPa	Bulk Modulus K_VRH 252 GPa
Elastic Anisotropy 0.92	Poisson's Ratio 0.25

Piezoelectricity

Reference for tensor and properties: Methodology


0.02500	0.00000	0.00000
0.00000	0.02500	0.00000
0.00000	0.00000	0.02500

Piezoelectric Modulus ‖e_ij‖_max

0.02500 C/m²

Crystallographic Direction v_max
-1.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
4.69	0.00	0.00
0.00	4.69	-0.00
0.00	-0.00	4.69

Dielectric Tensor ε_ij (total)
9.41	0.00	0.00
0.00	9.41	-0.00
0.00	-0.00	9.41

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

4.69

Polycrystalline dielectric constant ε_poly
(total)

9.41

Refractive Index n

2.17

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Zn₂GeO₄ (mp-5909)	0.4728	0.000	3
Be₂GeO₄ (mp-768285)	0.4639	0.000	3
Be₂SiO₄ (mp-3347)	0.4637	0.000	3
BC₂N (mp-1078541)	0.3205	0.638	3
Be(PN₂)₂ (mp-1019545)	0.4510	0.000	3
LiCoSiO₄ (mp-764945)	0.5091	0.035	4
LiAlVO₄ (mp-770509)	0.5018	0.061	4
LiZnAsO₄ (mp-18048)	0.4785	0.000	4
LiGaSiO₄ (mp-18147)	0.5026	0.000	4
LiFeSiO₄ (mp-762678)	0.5091	0.006	4
Sm₃S₄ (mp-673636)	0.0169	0.417	2
Cr₃N₄ (mp-1014347)	0.0102	0.159	2
CN₂ (mp-1009818)	0.2461	0.714	2
C₃N₄ (mp-2852)	0.0431	0.489	2
Ge₃N₄ (mp-571281)	0.0759	0.063	2
Be₃Fe₄Si₃SeO₁₂ (mp-704536)	0.6630	0.152	5
Li₄Ga₃Si₃IO₁₂ (mp-557112)	0.6682	0.000	5
Li₄Al₃Ge₃IO₁₂ (mp-557456)	0.6321	0.000	5
Li₄Al₃Ge₃BrO₁₂ (mp-554733)	0.6415	0.000	5
Li₄Al₃Ge₃ClO₁₂ (mp-556886)	0.6611	0.000	5
C (mp-568410)	0.7273	0.507	1
C (mp-1008374)	0.2922	0.437	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/app.32750

The commercial PEEK (GATONE, Grade 5300PF) was used as matrix. The silicon nitride (Si3N4) nanoparticles purchased from Aldrich Chemical Company was used as reinforcement. The density and BET specifi [...]

10.1016/0955-2219(92)90011-2

Pressureless sintered -Si3N4 materials containing either 0, 17 or 34 wt% of SiC and 105wt% Al2O3 + 45 wt% Y2O3 additives were heat-treated to stabilize the microstructure by devitrification of the [...]

Explore more synthesis descriptions for materials of composition Si3N4.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Si N	Final Energy/Atom -8.0826 eV
Corrected Energy -113.1569 eV How do we arrive at this value? -113.1569 eV = -113.1569 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

97567

Submitted by

Materials Project

User remarks:

Trisilicon tetranitride

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

Stiffness Tensor Cij (GPa)
371	193	193	0	0	0
193	371	193	0	0	0
193	193	371	0	0	0
0	0	0	209	0	0
0	0	0	0	209	0
0	0	0	0	0	209

Stiffness Tensor Cij (GPa)
371	193	193	0	0	0
193	371	193	0	0	0
193	193	371	0	0	0
0	0	0	209	0	0
0	0	0	0	209	0
0	0	0	0	0	209

material

Si3N4

ID:

mp-11607

DOI:

10.17188/1188103

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Si₃N₄

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

Stiffness Tensor Cij (GPa)
371	193	193	0	0	0
193	371	193	0	0	0
193	193	371	0	0	0
0	0	0	209	0	0
0	0	0	0	209	0
0	0	0	0	0	209