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-1.166 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3N4 |
Band Gap3.334 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
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.
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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] |
---|---|---|---|---|
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 |
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 GV262 GPa |
Bulk Modulus KV293 GPa |
Shear Modulus GR235 GPa |
Bulk Modulus KR293 GPa |
Shear Modulus GVRH249 GPa |
Bulk Modulus KVRH293 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2CuSe4 (mp-3880) | 0.0086 | 0.000 | 3 |
Y2CdS4 (mp-35785) | 0.0052 | 0.000 | 3 |
Ho2CdS4 (mp-6942) | 0.0097 | 0.000 | 3 |
Dy2CdS4 (mp-16267) | 0.0013 | 0.000 | 3 |
Ho2CdSe4 (mp-4284) | 0.0074 | 0.011 | 3 |
Cr4FeCuS8 (mp-6685) | 0.1218 | 0.000 | 4 |
Li2V3CrO8 (mp-853131) | 0.1535 | 0.032 | 4 |
Li2NbV3O8 (mp-774016) | 0.1711 | 0.006 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.1796 | 0.046 | 4 |
Li2V3CoO8 (mp-765546) | 0.1732 | 0.223 | 4 |
Co3S4 (mp-943) | 0.0128 | 0.000 | 2 |
Co3Se4 (mp-20456) | 0.0017 | 0.000 | 2 |
Hf3N4 (mp-755988) | 0.0138 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.0119 | 0.035 | 2 |
Ge3N4 (mp-476) | 0.0291 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3592 | 0.014 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3658 | 0.054 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3474 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3673 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3542 | 6.495 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7392 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7435 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7461 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7372 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.7471 | 0.031 | 6 |
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-8.0350 eV |
Corrected Energy-112.4902 eV
-112.4902 eV = -112.4902 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)