Final Magnetic Moment0.039 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-0.056 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKHg + K |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 277.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 277.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 156.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 311.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 210.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 173.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 277.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 312.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 173.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 173.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 173.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 173.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 277.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 346.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 312.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 296.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 234.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 234.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 242.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 242.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 311.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 99.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 69.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 173.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 311.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 207.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 138.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 173.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 69.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 99.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 34.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 173.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0821 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0415 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0306 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0354 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0256 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1999 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3471 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3900 | 0.193 | 4 |
Ce3Dy (mp-985557) | 0.0014 | 0.095 | 2 |
Sr3Lu (mp-972300) | 0.0041 | 0.242 | 2 |
NaPd3 (mp-976971) | 0.0014 | 0.005 | 2 |
VPd3 (mp-873) | 0.0014 | 0.000 | 2 |
FeNi (mp-2213) | 0.0014 | 0.000 | 2 |
As (mp-1096826) | 0.0291 | 0.558 | 1 |
Sc (mp-36) | 0.0272 | 0.049 | 1 |
Hg (mp-753304) | 0.0268 | 0.012 | 1 |
Th (mp-37) | 0.0241 | 0.000 | 1 |
Dy (mp-10750) | 0.0279 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Hg |
Final Energy/Atom-0.9651 eV |
Corrected Energy-3.8603 eV
-3.8603 eV = -3.8603 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)