Final Magnetic Moment1.000 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-2.379 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density6.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2O2 + YbO |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 310.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 281.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 130.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 168.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 190.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 170.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 320.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 350.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 160.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 100.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 97.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 350.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 120.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 285.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 281.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 160.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 280.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 350.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 180.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 200.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 130.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 200.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 168.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 337.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 310.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 50.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 230.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 160.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 56.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 281.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 168.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 350.8 |
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 |
---|---|---|---|
NaTlO2 (mp-3056) | 0.0674 | 0.000 | 3 |
LiFeO2 (mp-19419) | 0.0748 | 0.075 | 3 |
Ba2PCl (mp-27869) | 0.0599 | 0.000 | 3 |
NaCdO2 (mp-754567) | 0.0765 | 0.025 | 3 |
LiCrO2 (mp-18793) | 0.0590 | 0.000 | 3 |
Li4Cr3GaO8 (mp-770277) | 0.0791 | 0.083 | 4 |
Li4Cr3GaO8 (mp-770253) | 0.0707 | 0.019 | 4 |
Li2CrFeO4 (mp-770193) | 0.0894 | 1.011 | 4 |
Li3Cr2FeO6 (mp-773312) | 0.0741 | 0.676 | 4 |
Li2CrFeO4 (mp-769983) | 0.0922 | 1.012 | 4 |
Bi2Te3 (mp-568390) | 0.2073 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2121 | 0.530 | 2 |
VO (mp-714885) | 0.2659 | 0.018 | 2 |
In2Se3 (mp-20830) | 0.2144 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2762 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6385 | 0.005 | 5 |
Hg (mp-982872) | 0.3141 | 0.020 | 1 |
Sb (mp-632286) | 0.4064 | 0.059 | 1 |
Se (mp-7755) | 0.3820 | 0.181 | 1 |
Te (mp-10654) | 0.3710 | 0.047 | 1 |
Te (mp-105) | 0.3088 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Yb_2 O |
Final Energy/Atom-5.2158 eV |
Corrected Energy-22.2676 eV
-22.2676 eV = -20.8630 eV (uncorrected energy) - 1.4046 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)