material

Si3N4

ID:

mp-11607

DOI:

10.17188/1188103


Tags: 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
-1.213 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
4.027 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

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]
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:
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 GV
161 GPa
Bulk Modulus KV
252 GPa
Shear Modulus GR
136 GPa
Bulk Modulus KR
252 GPa
Shear Modulus GVRH
149 GPa
Bulk Modulus KVRH
252 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.25

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAlVO4 (mp-770509) 0.4176 0.067 4
LiGaSiO4 (mp-18147) 0.4254 0.000 4
LiCoSiO4 (mp-764945) 0.4441 0.042 4
LiZnAsO4 (mp-18048) 0.3978 0.000 4
LiFeSiO4 (mp-762678) 0.4379 0.001 4
Cr3N4 (mp-1014347) 0.0063 0.124 2
Ge3N4 (mp-571281) 0.0602 0.064 2
CN2 (mp-1009818) 0.2691 0.720 2
Sm3S4 (mp-673636) 0.0119 0.422 2
C3N4 (mp-2852) 0.0346 0.493 2
Li2SeO4 (mp-4855) 0.3928 0.000 3
Be(PN2)2 (mp-1019545) 0.3608 0.000 3
Be2SiO4 (mp-3347) 0.3564 0.000 3
Zn2SiO4 (mp-556163) 0.3700 0.026 3
Be2GeO4 (mp-768285) 0.3547 0.000 3
Li4Al3Ge3BrO12 (mp-554733) 0.4577 0.000 5
Li4Ga3Si3IO12 (mp-557112) 0.4878 0.000 5
Li4Al3Ge3IO12 (mp-557456) 0.4441 0.000 5
Li4Be3P3BrO12 (mp-554560) 0.4854 0.000 5
Be3Fe4Si3TeO12 (mp-704630) 0.4748 0.000 5
C (mp-1008374) 0.5339 0.437 1
C (mp-568410) 0.7174 0.506 1
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
14
U Values
--
Pseudopotentials
VASP PAW: N Si
Final Energy/Atom
-8.0822 eV
Corrected Energy
-113.1504 eV
-113.1504 eV = -113.1504 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 97567

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)