Final Magnetic Moment0.015 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-2.605 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 |
Band Gap2.159 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/c [14] |
Hall-P 2ybc |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 329.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 282.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 274.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 141.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 274.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 235.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 141.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 94.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 235.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 235.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 235.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 329.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 141.3 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 274.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 329.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 235.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 235.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 282.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 329.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 274.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 235.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 329.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 141.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 235.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 169.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 141.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 235.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 274.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 235.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 282.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 161.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 329.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 329.7 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 169.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 235.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 329.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 329.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 329.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 94.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 141.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 235.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 329.7 |
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 |
---|---|---|---|
Cu2PO4 (mp-17281) | 0.6456 | 0.002 | 3 |
Ga3PO7 (mp-3107) | 0.5859 | 0.016 | 3 |
LiAlH4 (mp-27653) | 0.6049 | 0.013 | 3 |
Fe3PO7 (mp-18775) | 0.5998 | 0.052 | 3 |
LiIO4 (mp-29473) | 0.6094 | 0.035 | 3 |
LiMnPO4 (mp-861622) | 0.5641 | 0.083 | 4 |
LiV2PO7 (mp-763709) | 0.5534 | 0.079 | 4 |
AlFePO5 (mvc-16242) | 0.5678 | 0.000 | 4 |
MgAlPO5 (mp-555548) | 0.4747 | 0.004 | 4 |
AlFePO5 (mp-505180) | 0.5905 | 0.000 | 4 |
LiFe3SiPO8 (mp-743761) | 0.7172 | 0.221 | 5 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.5826 | 0.004 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.0987 eV |
Corrected Energy-495.8669 eV
-495.8669 eV = -454.3193 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 13.4560 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)