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-1.922 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.662 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLu2O3 + O2 |
Band Gap1.600 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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
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) | <1 0 0> | <1 0 0> | 277.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 288.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 235.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 235.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 277.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 288.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 235.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 288.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 314.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 277.8 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 314.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 288.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 333.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 277.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 157.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 222.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 222.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 288.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 157.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 157.1 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 235.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 235.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 235.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 288.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 111.1 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 314.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 277.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 314.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 235.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 235.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 277.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 277.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 222.2 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 288.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 277.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 277.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 96.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 235.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 111.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 157.1 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 314.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 288.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 78.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 222.2 |
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 |
---|---|---|---|
LiAgF3 (mp-759066) | 0.5921 | 0.060 | 3 |
Ni(HO)2 (mp-625074) | 0.5336 | 0.019 | 3 |
Sr3TeO6 (mp-768907) | 0.4892 | 0.022 | 3 |
Co(HO)2 (mp-625953) | 0.5758 | 0.050 | 3 |
K3SmN6 (mp-1080840) | 0.5719 | 1.924 | 3 |
Ca2TeWO6 (mvc-5060) | 0.5387 | 0.263 | 4 |
Ca2SnWO6 (mvc-5006) | 0.6142 | 0.111 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.5414 | 0.000 | 4 |
Ca2MnWO6 (mvc-16535) | 0.5828 | 0.021 | 4 |
Ca2MnWO6 (mvc-12168) | 0.6004 | 0.022 | 4 |
RhN2 (mp-20304) | 0.6440 | 0.107 | 2 |
CaC2 (mp-684668) | 0.6910 | 0.067 | 2 |
IrN2 (mp-13076) | 0.6606 | 0.200 | 2 |
NaO2 (mp-1901) | 0.6557 | 0.000 | 2 |
CrN2 (mp-1080200) | 0.6740 | 0.151 | 2 |
Li4Cr2TeWO12 (mp-775566) | 0.7460 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 O |
Final Energy/Atom-6.6534 eV |
Corrected Energy-108.2065 eV
-108.2065 eV = -106.4548 eV (uncorrected energy) - 1.7518 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)