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-0.727 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. |
Density5.18 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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) | <0 0 1> | <1 1 1> | 221.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 221.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 226.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 277.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 191.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 255.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 55.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 159.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 255.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 226.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 90.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 316.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 223.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 135.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 95.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 159.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 180.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 221.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 90.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 271.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 159.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 159.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 55.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 223.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 319.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 316.6 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 221.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 255.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 287.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 271.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 166.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 166.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 221.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 223.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 287.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 127.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 180.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 135.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 166.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 64.0 |
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 |
---|---|---|---|
CeGeAu (mp-20275) | 0.0000 | 0.110 | 3 |
DyNiBi (mp-30452) | 0.0000 | 0.000 | 3 |
ErBiPt (mp-30454) | 0.0000 | 0.000 | 3 |
ThNiSn (mp-22786) | 0.0000 | 0.000 | 3 |
MnTePd (mp-22792) | 0.0000 | 0.034 | 3 |
K2O (mp-971) | 0.0000 | 0.000 | 2 |
Na2S (mp-648) | 0.0000 | 0.000 | 2 |
BaF2 (mp-1029) | 0.0000 | 0.000 | 2 |
AsRh2 (mp-2302) | 0.0000 | 0.000 | 2 |
Sn2Ir (mp-2083) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La H |
Final Energy/Atom-4.5324 eV |
Corrected Energy-13.9551 eV
Uncorrected energy = -13.5971 eV
Composition-based energy adjustment (-0.179 eV/atom x 2.0 atoms) = -0.3580 eV
Corrected energy = -13.9551 eV
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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)