Final Magnetic Moment0.903 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-2.567 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + LiPO3 + VP2O7 |
Band Gap0.000 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 137.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 166.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 166.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 166.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 137.9 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 137.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 137.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 166.1 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 137.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr3P4O15 (mp-763487) | 0.5092 | 0.087 | 3 |
Mn7Cr12O48 (mp-774029) | 0.4969 | 0.078 | 3 |
Ti7Cr12O48 (mp-853216) | 0.5223 | 0.091 | 3 |
CrP2O7 (mp-540267) | 0.5112 | 0.093 | 3 |
NiP2O7 (mp-540273) | 0.5110 | 0.227 | 3 |
Li4V3P8O29 (mp-766732) | 0.1435 | 0.063 | 4 |
Li3V3P8O29 (mp-764075) | 0.1332 | 0.058 | 4 |
Li4V3P8O29 (mp-762961) | 0.1332 | 0.051 | 4 |
Li3V3P8O29 (mp-762959) | 0.1400 | 0.056 | 4 |
Li4V3P8O29 (mp-762963) | 0.1296 | 0.050 | 4 |
Cr19O48 (mp-850874) | 0.4488 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.4921 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.6306 | 0.142 | 2 |
TeP6H30(NO4)6 (mp-707206) | 0.6608 | 0.039 | 5 |
MgVFeMo3O14 (mp-705896) | 0.6741 | 0.124 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.6259 | 0.061 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5005 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.5738 | 0.026 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.6183 | 0.039 | 6 |
FeBP2H5NO9 (mp-766957) | 0.5728 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.5401 | 0.000 | 6 |
AlBP2H5NO9 (mp-24757) | 0.6120 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.4665 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6068 | 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-7.0280 eV |
Corrected Energy-669.2847 eV
-669.2847 eV = -618.4599 eV (uncorrected energy) - 40.7328 eV (MP Anion Correction) - 10.0920 eV (MP Advanced Correction)
|
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)