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-2.740 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density5.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLu2(MoO4)3 + LuCl3 |
Band Gap2.887 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 1 0> | 322.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 211.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 201.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 250.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 190.6 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 234.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 219.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 250.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 201.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 281.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 322.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 333.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 262.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 302.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 216.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 216.3 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 211.0 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 234.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 346.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 190.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 161.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 255.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 223.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 281.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 262.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 209.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 302.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 262.0 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 209.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 333.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 322.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 264.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 282.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 182.7 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 234.1 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 156.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 201.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 146.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 201.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 281.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 241.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 300.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 250.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 302.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 259.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 142.9 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 209.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 158.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Gd2(WO4)3 (mp-778912) | 0.5333 | 0.641 | 3 |
Tb2(WO4)3 (mp-770342) | 0.5378 | 0.043 | 3 |
Y2(MoO4)3 (mp-567027) | 0.5667 | 0.027 | 3 |
Li2Cr2O7 (mp-771091) | 0.5591 | 0.062 | 3 |
Tb2(MoO4)3 (mp-19534) | 0.5941 | 0.000 | 3 |
K3Np(MoO5)2 (mp-616718) | 0.6814 | 0.003 | 4 |
KSbMoO5 (mp-566448) | 0.7352 | 0.000 | 4 |
U3Ag6Mo5O27 (mp-565943) | 0.6790 | 0.017 | 4 |
UV2PbO9 (mp-566057) | 0.7076 | 0.000 | 4 |
Na2CaSiO4 (mp-555342) | 0.7366 | 0.066 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Lu_3 Mo_pv Cl O |
Final Energy/Atom-7.0359 eV |
Corrected Energy-111.1827 eV
-111.1827 eV = -98.5023 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 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)