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 OrderingNon-magnetic |
Formation Energy / Atom-3.738 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density7.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy3Al5O12 + Dy2O3 |
Band Gap5.166 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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> | 24.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 67.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 234.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 202.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 287.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 287.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 143.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 270.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 366.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 341.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 317.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 366.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 202.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 268.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 219.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 219.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 170.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 67.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 293.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 117.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 293.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 366.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 97.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 219.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 170.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.9 |
BN (mp-984) | <1 0 0> | <1 0 1> | 287.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 202.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 24.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 293.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 170.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 170.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 67.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 366.2 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 135.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 135.3 |
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 |
---|---|---|---|
La2MgCrO6 (mvc-13690) | 0.1339 | 0.036 | 4 |
La2MgCoO6 (mvc-15464) | 0.1152 | 0.046 | 4 |
La2MgMoO6 (mvc-15456) | 0.1463 | 0.045 | 4 |
La2MgTiO6 (mvc-11012) | 0.1001 | 0.020 | 4 |
La2MgVO6 (mvc-11733) | 0.1481 | 0.000 | 4 |
SnO2 (mvc-15363) | 0.7431 | 0.069 | 2 |
VO2 (mp-1021522) | 0.7361 | 0.033 | 2 |
TiO2 (mp-766454) | 0.7309 | 0.059 | 2 |
SiO2 (mp-32667) | 0.7189 | 0.243 | 2 |
ZrO2 (mp-776386) | 0.7275 | 0.090 | 2 |
PrTiO3 (mp-753948) | 0.0552 | 0.022 | 3 |
YReN3 (mp-989611) | 0.0061 | 0.038 | 3 |
LaMnO3 (mp-19168) | 0.0430 | 0.011 | 3 |
LaCrO3 (mp-19357) | 0.0350 | 0.009 | 3 |
YAlO3 (mp-756214) | 0.0127 | 0.046 | 3 |
SrLaMnRuO6 (mp-39239) | 0.3182 | 0.000 | 5 |
NaLa2Ti2MnO9 (mp-690559) | 0.3990 | 0.029 | 5 |
CaLa9Ti5Cr5O30 (mp-694926) | 0.3193 | 0.059 | 5 |
Ca2La8Ti5Cr5O30 (mp-743953) | 0.2458 | 0.040 | 5 |
SrLa7TiGa7O24 (mp-720505) | 0.3152 | 0.043 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Al O |
Final Energy/Atom-7.9472 eV |
Corrected Energy-83.6859 eV
-83.6859 eV = -79.4722 eV (uncorrected energy) - 4.2137 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)