Final Magnetic Moment0.001 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-0.259 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 234.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 234.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 117.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 203.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 203.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 279.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 291.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 279.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 271.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 271.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 209.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 279.4 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 271.0 |
Si (mp-149) | <1 0 0> | <1 1 0> | 117.4 |
Si (mp-149) | <1 1 0> | <1 0 0> | 203.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 271.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 291.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 271.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 271.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 271.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 69.9 |
C (mp-48) | <0 0 1> | <1 0 1> | 194.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 67.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 203.3 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 271.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 117.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 139.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 271.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 279.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 203.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 117.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 136.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 271.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 271.0 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 209.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 271.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 291.9 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 279.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 69.9 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv In_d Ni_pv |
Final Energy/Atom-4.4751 eV |
Corrected Energy-134.2527 eV
Uncorrected energy = -134.2527 eV
Corrected energy = -134.2527 eV
|
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)