Final Magnetic Moment0.017 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 / Atom0.978 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.013 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. |
Density6.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3N2 + N2 |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
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] |
---|---|---|---|---|
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | -0.163 | 207.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | -0.148 | 132.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | -0.142 | 249.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | -0.118 | 269.7 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | -0.082 | 101.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | -0.054 | 228.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | -0.046 | 62.2 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | -0.044 | 228.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | -0.031 | 110.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | -0.030 | 228.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | -0.015 | 176.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | -0.006 | 114.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | -0.005 | 259.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | -0.005 | 93.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.000 | 62.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.001 | 93.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.001 | 165.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 66.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.001 | 62.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.001 | 93.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.001 | 66.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.002 | 58.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.002 | 317.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.003 | 93.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.005 | 212.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.007 | 38.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.008 | 183.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.008 | 155.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.009 | 228.2 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.010 | 88.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.011 | 36.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.012 | 197.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.014 | 280.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.016 | 88.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.016 | 38.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.016 | 186.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.017 | 38.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.017 | 114.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.018 | 93.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.020 | 66.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.021 | 12.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.022 | 290.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.024 | 124.5 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.025 | 166.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.026 | 154.1 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.027 | 41.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.027 | 134.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.028 | 139.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.028 | 280.1 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.029 | 41.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
216 | 138 | 138 | 0 | 0 | 0 |
138 | 216 | 138 | 0 | 0 | 0 |
138 | 138 | 216 | 0 | 0 | 0 |
0 | 0 | 0 | -34 | 0 | 0 |
0 | 0 | 0 | 0 | -34 | 0 |
0 | 0 | 0 | 0 | 0 | -34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -3.6 | -3.6 | 0 | 0 | 0 |
-3.6 | 9.3 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 9.3 | 0 | 0 | 0 |
0 | 0 | 0 | -29.2 | 0 | 0 |
0 | 0 | 0 | 0 | -29.2 | 0 |
0 | 0 | 0 | 0 | 0 | -29.2 |
Shear Modulus GV-5 GPa |
Bulk Modulus KV164 GPa |
Shear Modulus GR-139 GPa |
Bulk Modulus KR164 GPa |
Shear Modulus GVRH-72 GPa |
Bulk Modulus KVRH164 GPa |
Elastic Anisotropy-4.82 |
Poisson's Ratio0.76 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn N |
Final Energy/Atom-3.6276 eV |
Corrected Energy-7.2552 eV
-7.2552 eV = -7.2552 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)