Final Magnetic Moment0.001 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-2.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.131 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCu3O4 + CaO |
Band Gap0.000 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 |
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 1 1> | 101.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 305.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 33.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 78.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 182.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 169.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 237.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 296.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 286.8 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 152.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 135.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 169.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 130.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 169.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 182.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 182.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 192.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 169.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 169.6 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 148.0 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 148.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 168.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 267.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 52.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 130.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 130.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 212.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 265.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 283.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 192.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 237.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 216.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 296.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 286.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 212.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 267.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 265.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 182.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 192.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 234.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 208.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 338.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 96.4 |
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 |
---|---|---|---|
CaNiO2 (mvc-5566) | 0.4717 | 0.187 | 3 |
CaCrO2 (mvc-2945) | 0.4359 | 0.108 | 3 |
CaTi2O4 (mp-3463) | 0.5638 | 0.025 | 3 |
Mg4Cu11O15 (mp-776258) | 0.5608 | 0.066 | 3 |
CaCoO2 (mvc-13795) | 0.4445 | 0.200 | 3 |
Li3Y3ZrO8 (mp-755289) | 0.5525 | 0.044 | 4 |
Li3Fe2(CuO4)2 (mp-781767) | 0.4875 | 0.069 | 4 |
Li4Mn2Cu3O10 (mp-849495) | 0.4814 | 0.074 | 4 |
Li4Fe2Cu3O10 (mp-849416) | 0.4071 | 0.097 | 4 |
Li5Nb2Cu3O10 (mp-755312) | 0.5214 | 0.076 | 4 |
Sr4N3 (mp-685023) | 0.7060 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.5967 | 0.191 | 2 |
Fe3O4 (mp-715438) | 0.7021 | 0.108 | 2 |
PbS (mp-1078696) | 0.6598 | 0.083 | 2 |
Ti9O10 (mp-32813) | 0.6805 | 0.196 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cu_pv O |
Final Energy/Atom-5.6685 eV |
Corrected Energy-96.3144 eV
-96.3144 eV = -90.6961 eV (uncorrected energy) - 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)