Final Magnetic Moment0.970 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.668 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6V3P8O29 |
Band Gap1.348 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 136.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 166.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 136.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 166.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 166.7 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 136.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 136.9 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 136.9 |
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 |
---|---|---|---|
Ti7Cr12O48 (mp-853216) | 0.6180 | 0.091 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.6358 | 0.300 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.5828 | 0.124 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.5875 | 0.353 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.6358 | 0.258 | 3 |
Li6V3P8O29 (mp-773384) | 0.1222 | 0.071 | 4 |
Li6V3P8O29 (mp-773378) | 0.1403 | 0.095 | 4 |
Li6V3P8O29 (mp-772471) | 0.1425 | 0.043 | 4 |
Li6V3P8O29 (mp-772460) | 0.1450 | 0.084 | 4 |
Li6V3P8O29 (mp-772454) | 0.1425 | 0.099 | 4 |
Cr19O48 (mp-850874) | 0.5634 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6702 | 0.085 | 2 |
LiSn2P4H3O16 (mp-759095) | 0.5449 | 0.043 | 5 |
Li2Fe2P4H3O16 (mp-763237) | 0.6110 | 0.055 | 5 |
Li3VSi4(HO6)2 (mp-770607) | 0.6059 | 0.030 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5729 | 0.061 | 5 |
SnP4H8N2O13 (mp-603633) | 0.6068 | 0.010 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6586 | 0.046 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.6736 | 0.045 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7052 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6873 | 0.046 | 6 |
Ca2Al2FeSi3HO13 (mp-743780) | 0.6981 | 0.091 | 6 |
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-7.0182 eV |
Corrected Energy-696.4963 eV
-696.4963 eV = -645.6715 eV (uncorrected energy) - 40.7328 eV (MP Anion Correction) - 10.0920 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)