Final Magnetic Moment0.013 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 / Atom0.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.461 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. |
Density5.45 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 MauguinF43m [216] |
HallF 4 2 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.000 | 327.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.001 | 327.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.008 | 327.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.010 | 268.2 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.020 | 327.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.023 | 105.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.023 | 189.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.023 | 105.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.024 | 109.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.029 | 189.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.031 | 327.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.032 | 105.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.035 | 327.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.035 | 273.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.036 | 126.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.036 | 328.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.038 | 189.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.040 | 146.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.042 | 238.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.048 | 126.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.048 | 268.2 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.049 | 316.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.051 | 327.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.054 | 119.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.054 | 105.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.058 | 84.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.063 | 327.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.063 | 268.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.068 | 231.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.068 | 255.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.070 | 146.0 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.071 | 36.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.072 | 316.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.079 | 208.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.081 | 182.5 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.086 | 210.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.087 | 178.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.088 | 268.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.111 | 168.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.114 | 119.2 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 0.116 | 182.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.116 | 273.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.117 | 126.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.122 | 89.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.125 | 358.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.125 | 109.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.127 | 126.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.131 | 316.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.134 | 109.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.137 | 327.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
141 | 128 | 128 | 0 | 0 | 0 |
128 | 141 | 128 | 0 | 0 | 0 |
128 | 128 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
51 | -24.2 | -24.2 | 0 | 0 | 0 |
-24.2 | 51 | -24.2 | 0 | 0 | 0 |
-24.2 | -24.2 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 21.6 | 0 | 0 |
0 | 0 | 0 | 0 | 21.6 | 0 |
0 | 0 | 0 | 0 | 0 | 21.6 |
Shear Modulus GV30 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy6.14 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
TcB (mp-1002184) | 0.0000 | 1.106 | 2 |
RhC (mp-1009696) | 0.0000 | 0.553 | 2 |
IrC (mp-1001789) | 0.0000 | 0.531 | 2 |
PtC (mp-1018164) | 0.0000 | 0.910 | 2 |
ScSn (mp-1009747) | 0.0000 | 1.037 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn N |
Final Energy/Atom-4.1799 eV |
Corrected Energy-8.3598 eV
-8.3598 eV = -8.3598 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)