Final Magnetic Moment0.995 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-2.586 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. |
Density2.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + LiPO3 + VP2O7 |
Band Gap0.851 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> | 139.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 164.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 139.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 139.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 139.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 164.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 164.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 164.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 139.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 164.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 164.6 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 139.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 139.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 164.6 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 139.3 |
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) | 0.5135 | 0.087 | 3 |
Cr(PO3)3 (mp-31690) | 0.5963 | 0.132 | 3 |
V3P4O15 (mp-559870) | 0.6057 | 0.014 | 3 |
V3P4O15 (mp-651337) | 0.6063 | 0.014 | 3 |
Cr(PO3)3 (mp-694576) | 0.5967 | 0.132 | 3 |
Li5V3P8O29 (mp-853178) | 0.2295 | 0.046 | 4 |
Li4V3P8O29 (mp-851059) | 0.2304 | 0.049 | 4 |
Li4V3P8O29 (mp-765395) | 0.1469 | 0.053 | 4 |
Li4V3P8O29 (mp-851253) | 0.2153 | 0.046 | 4 |
Li5V3P8O29 (mp-765307) | 0.2199 | 0.043 | 4 |
Cr19O48 (mp-850874) | 0.5911 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6773 | 0.085 | 2 |
Li3VSi4(HO6)2 (mp-770607) | 0.7175 | 0.030 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.6614 | 0.061 | 5 |
LiVSO4F3 (mp-769603) | 0.6791 | 0.088 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5260 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.6167 | 0.026 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6879 | 0.046 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.7106 | 0.075 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6991 | 0.072 | 6 |
Al4P4H11C3NO18 (mp-709031) | 0.7034 | 0.169 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.5959 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.7159 | 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-7.0467 eV |
Corrected Energy-670.9353 eV
-670.9353 eV = -620.1104 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)