Final Magnetic Moment0.000 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-0.217 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa8Hg3 + NaHg |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 301.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 189.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 267.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 267.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 267.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 200.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 283.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 283.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 133.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 301.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 226.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 226.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 226.0 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 267.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 150.6 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 100.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 301.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 267.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 200.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 267.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 200.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 301.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 241.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 201.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 133.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 66.9 |
Al (mp-134) | <1 0 0> | <1 1 1> | 241.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 283.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 267.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 267.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 241.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 267.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 133.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 301.3 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 201.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 201.5 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 267.5 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 267.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 189.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 267.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 150.6 |
Si (mp-149) | <1 1 1> | <1 0 0> | 200.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 301.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.3 |
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 |
---|---|---|---|
Ti2InNi2 (mp-20339) | 0.5763 | 0.000 | 3 |
Zr2InPd2 (mp-608402) | 0.5046 | 0.135 | 3 |
Zr2Ni2Sn (mp-510040) | 0.6731 | 0.017 | 3 |
Hf2Ni2Sn (mp-510041) | 0.6813 | 0.011 | 3 |
Hf3Al2 (mp-8462) | 0.3613 | 0.037 | 2 |
Tb3Al2 (mp-980938) | 0.3374 | 0.021 | 2 |
Ca3Cd2 (mp-18167) | 0.1618 | 0.000 | 2 |
Lu3Al2 (mp-16508) | 0.3391 | 0.000 | 2 |
Dy3Al2 (mp-571624) | 0.3429 | 0.019 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Hg |
Final Energy/Atom-1.1272 eV |
Corrected Energy-22.5437 eV
-22.5437 eV = -22.5437 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)