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 OrderingAFM |
Formation Energy / Atom-2.297 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2P2O7 |
Band Gap0.972 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 201.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 277.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 0> | 233.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 -1> | 261.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 158.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 193.4 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 166.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 143.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 232.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 232.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 203.3 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 200.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 83.3 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 120.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 333.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 240.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 119.1 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 203.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 265.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 165.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 165.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 120.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 165.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 214.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 229.3 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 166.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 167.2 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 233.0 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 161.2 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 203.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 203.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 240.3 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 160.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 232.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 232.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 285.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 114.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 191.1 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 292.5 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 261.4 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 290.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 208.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 190.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 165.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 194.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 208.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 217.6 |
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 |
---|---|---|---|
Mg2P2O7 (mp-5427) | 0.0890 | 0.006 | 3 |
Zn2P2O7 (mp-551741) | 0.1295 | 0.034 | 3 |
Ni2P2O7 (mp-18819) | 0.1248 | 0.009 | 3 |
Co2P2O7 (mp-24860) | 0.0797 | 0.006 | 3 |
Mn2P2O7 (mp-18721) | 0.1442 | 0.000 | 3 |
LiBiP2O7 (mp-759568) | 0.5238 | 0.060 | 4 |
LiVP2O7 (mp-766613) | 0.3302 | 0.031 | 4 |
LiCrP2O7 (mp-777633) | 0.3059 | 0.030 | 4 |
BaY4Si5O17 (mp-1019546) | 0.6558 | 0.005 | 4 |
LiFeP2O7 (mp-687079) | 0.3248 | 0.208 | 4 |
LiFe2P2HO8 (mp-850747) | 0.6610 | 0.061 | 5 |
LiMn3P3(HO6)2 (mp-780879) | 0.6809 | 0.009 | 5 |
CaVNiP2O9 (mp-25785) | 0.6917 | 0.161 | 5 |
Co3AgP3(HO6)2 (mp-25684) | 0.7014 | 0.030 | 5 |
CaCrNiP2O9 (mvc-8343) | 0.7019 | 0.027 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P O |
Final Energy/Atom-6.9342 eV |
Corrected Energy-168.7233 eV
Uncorrected energy = -152.5533 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -168.7233 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)