Final Magnetic Moment1.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.570 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.744 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3N4 |
Band Gap0.000 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 MauguinP31c [159] |
HallP 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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.
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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] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.001 | 51.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.002 | 269.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.002 | 154.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.003 | 206.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.007 | 154.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.015 | 206.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.025 | 51.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.030 | 51.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.033 | 206.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.039 | 206.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.045 | 154.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.046 | 154.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.051 | 134.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.074 | 154.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.081 | 347.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.089 | 304.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.096 | 269.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.110 | 154.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.118 | 206.0 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.118 | 134.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.131 | 130.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.165 | 43.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.168 | 217.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.176 | 304.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.177 | 217.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.180 | 150.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.202 | 173.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.209 | 217.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.212 | 225.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.239 | 347.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.239 | 217.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.260 | 130.3 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.294 | 75.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.300 | 206.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.300 | 217.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.303 | 225.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.309 | 206.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.315 | 347.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.319 | 301.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.326 | 225.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.327 | 347.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.328 | 260.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.333 | 130.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.335 | 51.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.337 | 75.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.339 | 51.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.340 | 130.3 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 0.343 | 182.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.347 | 130.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.349 | 347.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
401 | 137 | 119 | 0 | 13 | 0 |
137 | 401 | 119 | 0 | -13 | 0 |
119 | 119 | 438 | 0 | 0 | 0 |
0 | 0 | 0 | 124 | 0 | -13 |
13 | -13 | 0 | 0 | 124 | 0 |
0 | 0 | 0 | -13 | 0 | 132 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.9 | -0.6 | 0 | -0.4 | 0 |
-0.9 | 3 | -0.6 | 0 | 0.4 | 0 |
-0.6 | -0.6 | 2.6 | 0 | 0 | 0 |
0 | 0 | 0 | 8.1 | 0 | 0.8 |
-0.4 | 0.4 | 0 | 0 | 8.1 | 0 |
0 | 0 | 0 | 0.8 | 0 | 7.7 |
Shear Modulus GV134 GPa |
Bulk Modulus KV221 GPa |
Shear Modulus GR132 GPa |
Bulk Modulus KR221 GPa |
Shear Modulus GVRH133 GPa |
Bulk Modulus KVRH221 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B2(CN2)3 (mp-989466) | 0.6279 | 0.659 | 3 |
Zn2GeO4 (mp-5909) | 0.6498 | 0.000 | 3 |
Ga3NO3 (mp-778698) | 0.6053 | 0.060 | 3 |
Ga3NO3 (mp-754335) | 0.6035 | 0.058 | 3 |
Ga3NO3 (mp-778065) | 0.6212 | 0.052 | 3 |
LiGaGeO4 (mp-8702) | 0.6188 | 0.000 | 4 |
LiCoGeO4 (mp-763507) | 0.6506 | 0.199 | 4 |
LiAlVO4 (mp-770509) | 0.6425 | 0.061 | 4 |
LiAlVO4 (mp-770365) | 0.6193 | 0.066 | 4 |
LiAlGeO4 (mp-16947) | 0.6054 | 0.015 | 4 |
Ge3N4 (mp-672289) | 0.6095 | 0.000 | 2 |
Cr3N4 (mp-1014369) | 0.6238 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.6184 | 0.000 | 2 |
CN2 (mp-1077595) | 0.6094 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.5797 | 0.118 | 2 |
YAl6Si18(N15O)2 (mp-677127) | 0.7107 | 0.092 | 5 |
NdAl6Si30(N15O)3 (mp-532626) | 0.7146 | 0.067 | 5 |
YAl6Si30(N15O)3 (mp-686618) | 0.7270 | 0.066 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.7269 | 0.084 | 5 |
C (mp-680372) | 0.7478 | 0.407 | 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-7.4384 eV |
Corrected Energy-208.2756 eV
-208.2756 eV = -208.2756 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)