Final Magnetic Moment0.026 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-2.574 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + VP2O7 + LiPO3 |
Band Gap0.143 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 137.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 247.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 137.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 137.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 137.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 165.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 137.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 247.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 165.2 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 137.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 247.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 137.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 82.6 |
C (mp-48) | <1 0 1> | <0 1 1> | 160.4 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 137.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 165.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 247.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 247.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 247.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 165.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 247.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 165.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 247.8 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 137.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 165.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 160.4 |
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) | 0.5809 | 0.087 | 3 |
Mn7Cr12O48 (mp-774029) | 0.5656 | 0.078 | 3 |
Cr(PO3)3 (mp-31690) | 0.6106 | 0.132 | 3 |
Ti7Cr12O48 (mp-853216) | 0.5591 | 0.091 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.6081 | 0.124 | 3 |
Li4V3P8O29 (mp-765043) | 0.1242 | 0.053 | 4 |
Li4V3P8O29 (mp-766662) | 0.1023 | 0.053 | 4 |
Li4V3P8O29 (mp-766657) | 0.1083 | 0.062 | 4 |
Li4V3P8O29 (mp-851254) | 0.1039 | 0.052 | 4 |
Li4V3P8O29 (mp-764114) | 0.0903 | 0.064 | 4 |
Cr19O48 (mp-850874) | 0.5004 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.5657 | 0.085 | 2 |
LiSn2P4H3O16 (mp-759095) | 0.7135 | 0.043 | 5 |
Li3VSi4(HO6)2 (mp-770607) | 0.6951 | 0.030 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.6468 | 0.061 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5394 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.6693 | 0.026 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.6896 | 0.039 | 6 |
FeBP2H5NO9 (mp-766957) | 0.7107 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.6721 | 0.000 | 6 |
AlBP2H5NO9 (mp-24757) | 0.7246 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6275 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.7373 | 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-7.0341 eV |
Corrected Energy-669.0501 eV
Uncorrected energy = -619.0041 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 = -669.0501 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)