Final Magnetic Moment0.013 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.538 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + LiPO3 + VP2O7 + O2 |
Band Gap1.008 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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 138.6 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 139.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 164.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 138.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 138.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 138.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 246.3 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 139.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 138.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 246.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 246.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 138.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 164.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 138.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 164.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 246.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 246.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 246.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 164.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 138.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 164.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 246.3 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 138.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 -1 0> | 139.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 164.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 164.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 246.3 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 138.6 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 138.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 161.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 164.2 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 138.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 -1 1> | 161.5 |
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 |
---|---|---|---|
V(PO3)3 (mp-705305) | 0.5347 | 0.163 | 3 |
Cr(PO3)3 (mp-31690) | 0.5379 | 0.132 | 3 |
MnP2O7 (mp-585266) | 0.5471 | 0.165 | 3 |
MnP2O7 (mp-540069) | 0.5484 | 0.124 | 3 |
Cr(PO3)3 (mp-694576) | 0.5315 | 0.132 | 3 |
Li3V3P8O29 (mp-780579) | 0.1516 | 0.046 | 4 |
Li3V3P8O29 (mp-865197) | 0.1651 | 0.041 | 4 |
Li3V3P8O29 (mp-764123) | 0.0960 | 0.045 | 4 |
Li3V3P8O29 (mp-764122) | 0.1351 | 0.046 | 4 |
Li3V3P8O29 (mp-865196) | 0.1037 | 0.044 | 4 |
Cr19O48 (mp-850874) | 0.5835 | 0.167 | 2 |
V5O12 (mp-776915) | 0.6739 | 0.032 | 2 |
Cr19O48 (mp-780521) | 0.6048 | 0.085 | 2 |
LiBS4(ClO3)4 (mp-555090) | 0.6207 | 0.005 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5848 | 0.061 | 5 |
LiVSO4F3 (mp-769603) | 0.6065 | 0.088 | 5 |
SnP4H8N2O13 (mp-603633) | 0.4677 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.5712 | 0.026 | 5 |
RbScBP2HO9 (mp-23809) | 0.6302 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6402 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6151 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.5650 | 0.025 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6440 | 0.119 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6352 | 0.050 | 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-7.0578 eV |
Corrected Energy-657.7957 eV
-657.7957 eV = -606.9709 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)