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-3.130 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. |
Density6.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.649 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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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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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) | <0 0 1> | <0 0 1> | 207.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 340.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 243.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 292.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 194.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 276.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 243.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 231.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 169.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 231.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 154.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 179.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 146.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 311.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 97.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 169.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 48.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 239.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 173.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 173.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 340.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 48.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 59.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 196.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 154.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 292.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 276.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 48.7 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 59.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 119.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 179.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 292.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 243.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 239.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 243.4 |
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 |
---|---|---|---|
SmAlO3 (mp-7405) | 0.2859 | 0.000 | 3 |
LaGaO3 (mp-5837) | 0.2411 | 0.033 | 3 |
SrSnO3 (mp-2879) | 0.2671 | 0.000 | 3 |
ZrPbO3 (mp-755798) | 0.2822 | 0.035 | 3 |
SrZrO3 (mp-4387) | 0.2764 | 0.000 | 3 |
Sr2HoRuO6 (mp-6676) | 0.0663 | 0.000 | 4 |
Sr2ErRuO6 (mp-6294) | 0.0603 | 0.000 | 4 |
Sr2DySbO6 (mp-561072) | 0.0453 | 0.000 | 4 |
Sr2TmTaO6 (mp-16605) | 0.0459 | 0.000 | 4 |
Sr2YIrO6 (mp-15887) | 0.0734 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6950 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7008 | 0.038 | 2 |
SbO2 (mp-560098) | 0.7403 | 0.001 | 2 |
Sn2S3 (mp-1509) | 0.7474 | 0.004 | 2 |
CoSb3 (mp-1317) | 0.7256 | 0.000 | 2 |
CaLaTiFeO6 (mvc-8937) | 0.2670 | 0.004 | 5 |
CaLaCrFeO6 (mvc-8975) | 0.2309 | 0.028 | 5 |
CaLaVFeO6 (mvc-8988) | 0.2234 | 0.013 | 5 |
CaLaCrNiO6 (mvc-9984) | 0.2002 | 0.075 | 5 |
CaLaMnCrO6 (mvc-9910) | 0.2640 | 0.101 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ho_3 Sb O |
Final Energy/Atom-6.8862 eV |
Corrected Energy-145.9687 eV
Uncorrected energy = -137.7247 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -145.9687 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)