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 / Atom0.152 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.152 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. |
Density14.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAu + Hg |
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 MauguinPm3m [221] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 317.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 105.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 259.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 101.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 142.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 224.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 305.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 176.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 203.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 35.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 101.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 247.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 224.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 176.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 305.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 316.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 305.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 346.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 247.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 264.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 326.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 259.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 183.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 316.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 247.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 105.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 201.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 264.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 288.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 259.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 201.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 247.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 201.7 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 201.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 101.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 141.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 201.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 40.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 57.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 141.2 |
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) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
CeIn3 (mp-20369) | 0.0000 | 0.000 | 2 |
Co3Mo (mp-1008279) | 0.0000 | 0.044 | 2 |
La3In (mp-20909) | 0.0000 | 0.000 | 2 |
Ce3Tl (mp-21412) | 0.0000 | 0.000 | 2 |
MgSn3 (mp-1094802) | 0.0000 | 0.052 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Au |
Final Energy/Atom-0.8945 eV |
Corrected Energy-3.5781 eV
Uncorrected energy = -3.5781 eV
Corrected energy = -3.5781 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)