Final Magnetic Moment1.996 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-2.629 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + VP2O7 + Li6V3P8O29 + LiPO3 |
Band Gap1.189 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 165.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 165.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 165.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 137.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.6 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 137.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 165.6 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 137.6 |
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 |
---|---|---|---|
Cr3P4O15 (mp-763487) | 0.4792 | 0.087 | 3 |
Cr(PO3)3 (mp-31690) | 0.5682 | 0.132 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.5982 | 0.124 | 3 |
Cr(PO3)3 (mp-694576) | 0.5735 | 0.132 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.5857 | 0.065 | 3 |
Li5V3P8O29 (mp-765088) | 0.1962 | 0.064 | 4 |
Li6V3P8O29 (mp-765330) | 0.1873 | 0.043 | 4 |
Li4V3P8O29 (mp-851253) | 0.1962 | 0.046 | 4 |
Li5V3P8O29 (mp-765307) | 0.1266 | 0.043 | 4 |
Li6V3P8O29 (mp-763889) | 0.1662 | 0.046 | 4 |
Cr19O48 (mp-850874) | 0.5367 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6844 | 0.085 | 2 |
Li3VSi4(HO6)2 (mp-770607) | 0.6077 | 0.030 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5773 | 0.061 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.6510 | 0.130 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5166 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.5838 | 0.026 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6328 | 0.046 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6250 | 0.075 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6467 | 0.046 | 6 |
Ca2Al2FeSi3HO13 (mp-743780) | 0.6532 | 0.091 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.5635 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.7377 | 0.050 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7080 | 0.068 | 7 |
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-7.0332 eV |
Corrected Energy-683.0355 eV
Uncorrected energy = -632.9895 eV
Composition-based energy adjustment (-0.687 eV/atom x 58.0 atoms) = -39.8460 eV
Composition-based energy adjustment (-1.700 eV/atom x 6.0 atoms) = -10.2000 eV
Corrected energy = -683.0355 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)