Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.213 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 eVThe 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3N4 |
Band Gap4.097 eVIn 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. |
Hermann MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV161 GPa |
Bulk Modulus KV252 GPa |
Shear Modulus GR136 GPa |
Bulk Modulus KR252 GPa |
Shear Modulus GVRH149 GPa |
Bulk Modulus KVRH252 GPa |
Elastic Anisotropy0.92 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.02500 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02500 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02500 |
Piezoelectric Modulus ‖eij‖max0.02500 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.69 | 0.00 | 0.00 |
0.00 | 4.69 | -0.00 |
0.00 | -0.00 | 4.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.41 | 0.00 | 0.00 |
0.00 | 9.41 | -0.00 |
0.00 | -0.00 | 9.41 |
Polycrystalline dielectric constant
εpoly∞
4.69
|
Polycrystalline dielectric constant
εpoly
9.41
|
Refractive Index n2.17 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # 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 | 0.042 | 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 |
Explore more synthesis descriptions for materials of composition Si3N4.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si N |
Final Energy/Atom-8.0827 eV |
Corrected Energy-113.1572 eV
-113.1572 eV = -113.1572 eV (uncorrected energy)
|
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)