Final Magnetic Moment0.963 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-2.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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 |
Band Gap1.031 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 162.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 165.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 139.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 139.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 248.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 139.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 139.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 248.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 139.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 82.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 139.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 165.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 248.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 248.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 248.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 165.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 139.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 165.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 248.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 139.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 165.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 165.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 248.2 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 139.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 139.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 165.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 139.5 |
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 |
---|---|---|---|
Cr3P4O15 (mp-763487) | 0.5440 | 0.087 | 3 |
Co5(P3O11)2 (mp-31617) | 0.5687 | 0.031 | 3 |
Cr(PO3)3 (mp-31690) | 0.5677 | 0.132 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.5706 | 0.300 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.5590 | 0.124 | 3 |
Li4V3P8O29 (mp-765017) | 0.1801 | 0.061 | 4 |
Li4V3P8O29 (mp-851255) | 0.1356 | 0.046 | 4 |
Li4V3P8O29 (mp-851253) | 0.1823 | 0.046 | 4 |
Li4V3P8O29 (mp-765355) | 0.1556 | 0.047 | 4 |
Li4V3P8O29 (mp-763272) | 0.1955 | 0.057 | 4 |
Cr19O48 (mp-850874) | 0.4967 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6478 | 0.085 | 2 |
Li2MnV(PO4)3 (mp-771372) | 0.6363 | 0.240 | 5 |
Li3VSi4(HO6)2 (mp-770607) | 0.5513 | 0.030 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5204 | 0.061 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.5937 | 0.130 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5479 | 0.010 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6421 | 0.046 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6615 | 0.331 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6614 | 0.075 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6597 | 0.072 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6451 | 0.025 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7172 | 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-7.0513 eV |
Corrected Energy-671.3376 eV
-671.3376 eV = -620.5128 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)