Final Magnetic Moment2.013 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-2.084 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3(CO4)2 + Li4P2O7 + CO2 + O2 |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 220.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 283.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 120.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 135.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 189.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 228.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 159.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 220.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 189.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 120.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 169.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 220.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 241.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 211.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 252.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 315.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 203.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 265.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 254.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 220.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 135.9 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 221.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 338.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 211.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 318.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 264.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 338.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 283.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 315.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 157.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 94.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 264.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 212.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 302.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 302.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 181.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.1 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 252.3 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 241.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 94.6 |
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 |
---|---|---|---|
Fe2BO4 (mp-505613) | 0.7477 | 0.017 | 3 |
Li3Fe(BO2)5 (mp-761304) | 0.7034 | 0.132 | 4 |
CaGaBO4 (mp-557855) | 0.5798 | 0.000 | 4 |
Li3MnB4O9 (mp-771178) | 0.7035 | 0.167 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.7099 | 0.092 | 4 |
MnZnPO5 (mvc-3247) | 0.6656 | 0.029 | 4 |
Na2TmPCO7 (mp-767566) | 0.2762 | 0.025 | 5 |
Na2InPCO7 (mp-767521) | 0.2560 | 0.000 | 5 |
Na2SiSbCO7 (mp-770978) | 0.2432 | 0.081 | 5 |
Na2SnAsCO7 (mp-772495) | 0.2513 | 0.074 | 5 |
Li2NiPCO7 (mp-25611) | 0.2492 | 0.053 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.6465 | 0.054 | 6 |
Na2LiMnPCO7 (mp-764273) | 0.5731 | 0.023 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5036 | 0.000 | 6 |
KLi2MnPCO7 (mp-764310) | 0.6527 | 0.070 | 6 |
CuP2H8CN2O5 (mp-24145) | 0.5759 | 0.288 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P C O |
Final Energy/Atom-6.4403 eV |
Corrected Energy-164.3998 eV
-164.3998 eV = -154.5677 eV (uncorrected energy) - 9.8321 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)