Final Magnetic Moment0.157 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.147 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density8.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy |
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 MauguinIm3m [229] |
Hall-I 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 249.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 288.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 294.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 288.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 249.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 249.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 194.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 110.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 158.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 80.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 240.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 288.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 158.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 90.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 249.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 83.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 113.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 138.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 203.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 90.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 271.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 203.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 194.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 128.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 55.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 80.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 288.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 110.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 158.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 22.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 203.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 203.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 27.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.2 |
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 |
---|---|---|---|
Li2AlAg (mp-31168) | 0.0000 | 0.000 | 3 |
NbGaNi2 (mp-3539) | 0.0000 | 0.012 | 3 |
HfCuHg2 (mp-30582) | 0.0000 | 0.232 | 3 |
ErSnPd2 (mp-5850) | 0.0000 | 0.000 | 3 |
LiNi2Sn (mp-13915) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Li3Bi (mp-23222) | 0.0000 | 0.000 | 2 |
BiF3 (mp-23301) | 0.0000 | 0.271 | 2 |
GdMg3 (mp-20534) | 0.0000 | 0.042 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Lu (mp-10190) | 0.0000 | 0.132 | 1 |
Na (mp-127) | 0.0000 | 0.002 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 |
Final Energy/Atom-4.4598 eV |
Corrected Energy-4.4598 eV
Uncorrected energy = -4.4598 eV
Corrected energy = -4.4598 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)