Final Magnetic Moment0.005 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 / Atom0.421 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.465 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. |
Density7.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3N + 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 MauguinFm3m [225] |
Hall-F 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 148.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 186.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 186.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 256.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 114.4 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 200.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 114.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 114.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 114.4 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 200.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 200.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 256.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 256.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 28.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 28.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 33.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 46.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 70.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 85.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 163.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 200.1 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 200.1 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 313.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 93.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 200.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 210.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 82.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 70.0 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 303.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 313.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 66.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 23.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 28.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 233.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 233.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 66.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 93.4 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 114.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 46.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 313.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 99.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 330.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 214.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
359 | 209 | 209 | 0 | 0 | 0 |
209 | 359 | 209 | 0 | 0 | 0 |
209 | 209 | 359 | 0 | 0 | 0 |
0 | 0 | 0 | 80 | 0 | 0 |
0 | 0 | 0 | 0 | 80 | 0 |
0 | 0 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 4.9 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV78 GPa |
Bulk Modulus KV259 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR259 GPa |
Shear Modulus GVRH78 GPa |
Bulk Modulus KVRH259 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.045 | 2 |
USe (mp-911057) | 0.0000 | 0.000 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.076 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv N |
Final Energy/Atom-6.4451 eV |
Corrected Energy-12.8901 eV
-12.8901 eV = -12.8901 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)