Final Magnetic Moment4.003 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 / Atom-1.716 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.514 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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> | <0 0 1> | 100.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 278.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 173.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 333.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 233.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 166.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 260.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 233.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 120.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 233.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 150.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 300.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 278.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 300.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 300.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 260.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 240.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 200.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 133.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 200.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 200.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 166.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 278.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 86.7 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 166.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 300.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 133.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 267.0 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 173.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 86.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 260.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 233.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 166.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 133.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 250.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 233.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 133.5 |
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 |
---|---|---|---|
K3V3O8 (mp-18761) | 0.5181 | 0.000 | 3 |
Ca2SiO4 (mp-1019562) | 0.6384 | 0.140 | 3 |
K3Na(SeO4)2 (mp-8696) | 0.1735 | 0.003 | 4 |
K3Na(FeO4)2 (mp-18730) | 0.1474 | 0.023 | 4 |
K3Na(RuO4)2 (mp-12047) | 0.1953 | 0.000 | 4 |
K3NaCr2O8 (mp-19230) | 0.1873 | 0.001 | 4 |
Rb3NaBe2F8 (mp-13630) | 0.3344 | 0.000 | 4 |
CsK2Yb(PO4)2 (mp-10767) | 0.5299 | 0.000 | 5 |
K2RbTbV2O8 (mp-19428) | 0.3835 | 0.000 | 5 |
BaSr2Mg(SiO4)2 (mp-1019558) | 0.2565 | 0.000 | 5 |
BaNa2Mg(PO4)2 (mp-1019551) | 0.2975 | 0.005 | 5 |
K2RbGdV2O8 (mp-25143) | 0.3921 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Na_pv Ru_pv O |
Final Energy/Atom-5.7712 eV |
Corrected Energy-86.4156 eV
-86.4156 eV = -80.7973 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)