material

Si3N4
ID:

mp-2075
DOI:

10.17188/1195914

Tags: Trisilicon tetranitride - gamma Silicon nitride - gamma Trisilicon tetranitride

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Unknown
Formation Energy / Atom
-1.165 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.147 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
3.95 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Si3N4
Band Gap
3.333 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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:

0 eV
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]
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 60.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 85.8
Mg (mp-153) <0 0 1> <1 1 1> 0.009 105.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.011 60.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.012 85.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.026 257.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.055 105.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.056 105.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.061 303.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.066 85.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.068 257.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.078 303.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.080 60.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.095 303.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.108 257.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.129 181.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.138 171.5
C (mp-48) <1 0 0> <1 1 0> 0.140 171.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.149 105.0
Si (mp-149) <1 0 0> <1 0 0> 0.172 60.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.184 60.6
Ge (mp-32) <1 0 0> <1 0 0> 0.187 303.2
Al (mp-134) <1 1 0> <1 1 0> 0.192 257.3
Si (mp-149) <1 1 0> <1 1 0> 0.192 85.8
Ni (mp-23) <1 0 0> <1 0 0> 0.196 60.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.200 303.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.203 242.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.205 85.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.213 242.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.228 303.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.251 242.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.310 303.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.314 60.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.317 303.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.318 257.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.350 85.8
CsI (mp-614603) <1 1 1> <1 1 1> 0.363 105.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.374 257.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.383 303.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.415 303.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.458 60.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.484 303.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.507 242.6
BN (mp-984) <1 1 0> <1 1 0> 0.521 171.5
Au (mp-81) <1 0 0> <1 0 0> 0.550 303.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.568 171.5
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.591 257.3
BN (mp-984) <1 1 1> <1 0 0> 0.599 242.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.643 257.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.646 303.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
515 183 183 0 0 0
183 515 183 0 0 0
183 183 515 0 0 0
0 0 0 326 0 0
0 0 0 0 326 0
0 0 0 0 0 326
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.6 -0.6 0 0 0
-0.6 2.4 -0.6 0 0 0
-0.6 -0.6 2.4 0 0 0
0 0 0 3.1 0 0
0 0 0 0 3.1 0
0 0 0 0 0 3.1
Shear Modulus GV
262 GPa
Bulk Modulus KV
293 GPa
Shear Modulus GR
235 GPa
Bulk Modulus KR
293 GPa
Shear Modulus GVRH
249 GPa
Bulk Modulus KVRH
293 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.17

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr4FeCuS8 (mp-6685) 0.1645 0.045 4
Li2V3CrO8 (mp-853131) 0.1364 0.030 4
Li2V3CoO8 (mp-765546) 0.1529 0.078 4
Li2Fe3CuO8 (mp-772689) 0.1644 0.034 4
Li2Fe3CoO8 (mp-775095) 0.1665 0.025 4
Zr3N4 (mp-754381) 0.0108 0.035 2
Hf3N4 (mp-755988) 0.0114 0.016 2
Ge3N4 (mp-476) 0.0248 0.109 2
Co3Se4 (mp-20456) 0.0018 0.003 2
Co3S4 (mp-943) 0.0094 0.000 2
Ho2CdSe4 (mp-4284) 0.0058 0.011 3
Y2CdS4 (mp-35785) 0.0041 0.000 3
Dy2CdS4 (mp-16267) 0.0004 0.000 3
Cr2CuSe4 (mp-3880) 0.0079 0.000 3
Mg(InSe2)2 (mp-1001034) 0.0086 0.040 3
Li4Ti3Cr2Fe3O16 (mp-771902) 0.4265 0.060 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.4429 0.067 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.3756 0.022 5
Li4Mn2Cr3Co3O16 (mp-763115) 0.4376 0.065 5
Li4Mn2Cr3Fe3O16 (mp-767201) 0.4222 0.067 5
Li3MnFeCo(PO4)3 (mp-764707) 0.6781 0.017 6
Li3MnFeCo(PO4)3 (mp-764867) 0.6698 0.015 6
Li3MnFeCo(PO4)3 (mp-764931) 0.6785 0.015 6
Li3MnFeCo(PO4)3 (mp-764969) 0.6672 0.062 6
Li3MnFeCo(PO4)3 (mp-764869) 0.6822 0.015 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: N Si
Final Energy/Atom
-8.0349 eV
Corrected Energy
-112.4883 eV
-112.4883 eV = -112.4883 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 156336
  • 98636
  • 98637
  • 97566
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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)