Final Magnetic Moment3.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.663 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 + CuO |
Band Gap0.105 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 247.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 247.2 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 155.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 137.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 141.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 211.3 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 192.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 178.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 247.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 300.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 236.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 274.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 214.7 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 171.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 201.9 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 207.6 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 115.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 211.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 201.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 141.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 140.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 247.0 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 252.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 286.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 214.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 171.7 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 128.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 192.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 141.5 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 294.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 214.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 236.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 164.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 141.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 192.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 178.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 270.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 235.8 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 128.8 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 247.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 164.8 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 141.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 171.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 257.6 |
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 |
---|---|---|---|
Cu3(PO4)2 (mp-4093) | 0.5349 | 0.000 | 3 |
Cu3(AsO4)2 (mp-554614) | 0.5787 | 0.005 | 3 |
V2Cu3O8 (mp-600273) | 0.6207 | 0.018 | 3 |
Cu3(AsO4)2 (mp-21209) | 0.4825 | 0.000 | 3 |
Cu5(Si2O7)2 (mp-25205) | 0.5107 | 0.115 | 3 |
Li2NiP2O7 (mp-766754) | 0.6066 | 0.091 | 4 |
Li2FeP2O7 (mp-540026) | 0.5817 | 0.041 | 4 |
Li2CrP2O7 (mp-31721) | 0.6176 | 0.012 | 4 |
Li2FeP2O7 (mp-31809) | 0.6226 | 0.049 | 4 |
Cu3B4Pb2O11 (mp-560136) | 0.5764 | 0.030 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Cu_pv O |
Final Energy/Atom-6.3601 eV |
Corrected Energy-91.5778 eV
Uncorrected energy = -82.6818 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -91.5778 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)