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-4.022 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density9.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm2O3 |
Band Gap4.154 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 79.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 151.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 270.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 108.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 33.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 71.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 314.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 104.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 259.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 265.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 285.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 145.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 62.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 214.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 151.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 146.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 214.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 335.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 181.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.8 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 261.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 145.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 167.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 230.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 108.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 265.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 230.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 261.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 167.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 282.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 72.5 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 181.4 |
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 |
---|---|---|---|
Hf(CuP)2 (mp-15986) | 0.1921 | 0.000 | 3 |
Zr(CuP)2 (mp-8219) | 0.0879 | 0.000 | 3 |
Sm(MgSb)2 (mp-1068052) | 0.1657 | 0.027 | 3 |
U(CuAs)2 (mp-1069723) | 0.1677 | 0.094 | 3 |
Li(NiS)2 (mp-755570) | 0.1883 | 0.072 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3636 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.4207 | 0.262 | 4 |
Y2O3 (mp-13061) | 0.0118 | 0.072 | 2 |
Dy2O3 (mp-13064) | 0.0327 | 0.062 | 2 |
Ho2O3 (mp-13065) | 0.0171 | 0.068 | 2 |
Er2O3 (mp-13066) | 0.0105 | 0.074 | 2 |
Lu2O3 (mp-13068) | 0.0263 | 0.092 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 O |
Final Energy/Atom-8.3594 eV |
Corrected Energy-43.9036 eV
-43.9036 eV = -41.7968 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
|
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)