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-3.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density8.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd2O3 + Sm2O3 + Nd |
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> | 75.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 290.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 32.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 183.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 139.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 139.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 290.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 204.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 258.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 310.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 310.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 251.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 150.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 333.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 215.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 355.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 333.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 310.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 204.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 215.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 204.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 139.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 251.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 333.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 251.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 258.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 204.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 214.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 204.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 248.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 172.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 107.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 248.0 |
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 |
---|---|---|---|
YbTlSe2 (mp-570118) | 0.0166 | 0.114 | 3 |
NaGdSe2 (mp-999489) | 0.0113 | 0.000 | 3 |
NaDyS2 (mp-999490) | 0.0272 | 0.000 | 3 |
NaSmS2 (mp-999455) | 0.0291 | 0.000 | 3 |
NaTbS2 (mp-999126) | 0.0263 | 0.000 | 3 |
Li4Co3CuO8 (mp-768017) | 0.0694 | 0.045 | 4 |
Li2FeCuO4 (mp-773460) | 0.0617 | 0.043 | 4 |
Li2FeCuO4 (mp-773313) | 0.0872 | 0.043 | 4 |
Li2TiCrO4 (mp-769990) | 0.0651 | 0.082 | 4 |
Li2CrCoO4 (mp-765784) | 0.0638 | 0.066 | 4 |
VO (mp-714885) | 0.1985 | 0.018 | 2 |
PbS (mp-1057015) | 0.2201 | 0.001 | 2 |
KN (mp-1064647) | 0.2232 | 1.464 | 2 |
KC (mp-1064814) | 0.2231 | 2.884 | 2 |
RbP (mp-1060787) | 0.2176 | 0.989 | 2 |
Hg (mp-982872) | 0.2064 | 0.020 | 1 |
Se (mp-7755) | 0.2464 | 0.181 | 1 |
Te (mp-10654) | 0.2483 | 0.047 | 1 |
Te (mp-105) | 0.2747 | 0.047 | 1 |
P (mp-53) | 0.2769 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Sm_3 O |
Final Energy/Atom-7.5997 eV |
Corrected Energy-31.7728 eV
Uncorrected energy = -30.3988 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -31.7728 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)