Final Magnetic Moment3.000 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-2.483 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3(PO4)2 + VP2 + Zn2P2O7 + VPO4 |
Band Gap1.108 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 0> | 211.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 252.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 238.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 126.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 126.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 211.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 180.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 294.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 234.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 234.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 238.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 289.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 211.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 238.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 253.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 180.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 175.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 361.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 238.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 292.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 211.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 210.3 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 210.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 216.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 289.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 303.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 182.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 211.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 182.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 208.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 234.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 238.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 211.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 117.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 234.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 180.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 252.9 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 294.0 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 200.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 144.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.9 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 117.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.5 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 200.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 180.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 238.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 210.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 176.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 180.7 |
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 |
---|---|---|---|
Cr2P2O7 (mp-705599) | 0.4727 | 0.000 | 3 |
Zn2P2O7 (mp-542331) | 0.4741 | 0.023 | 3 |
Co2P2O7 (mp-25739) | 0.4010 | 0.000 | 3 |
Na2Si2O5 (mp-556423) | 0.4427 | 0.000 | 3 |
Ni2P2O7 (mp-745012) | 0.3748 | 0.000 | 3 |
MgCoP2O7 (mvc-6942) | 0.2696 | 0.022 | 4 |
MgFeP2O7 (mvc-6961) | 0.2654 | 0.000 | 4 |
MnZnP2O7 (mvc-6958) | 0.2583 | 0.022 | 4 |
ZnFeP2O7 (mvc-6959) | 0.2285 | 0.015 | 4 |
ZnNiP2O7 (mvc-6988) | 0.2923 | 0.019 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.6908 | 0.071 | 5 |
Na4CaFe4(PO4)6 (mp-694917) | 0.7250 | 0.844 | 5 |
LiCrPO4F (mp-762791) | 0.7301 | 0.072 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.6220 | 0.046 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.6590 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn P O |
Final Energy/Atom-6.9564 eV |
Corrected Energy-332.4757 eV
-332.4757 eV = -306.0836 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)