Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.502 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6V3P8O29 + VP2O7 + VPO5 + Li3V2P4(HO8)2 + PH3O4 |
Band Gap1.395 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 280.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 271.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 156.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 245.0 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 260.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 140.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 315.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 105.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 247.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 309.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 245.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 210.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 175.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 309.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 233.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 194.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 179.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 238.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 155.4 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 173.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 175.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 276.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 310.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 194.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 194.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 179.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 310.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 140.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 213.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 138.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 1> | 260.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 315.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 310.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 179.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 238.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 276.8 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 213.2 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 313.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 179.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 155.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 179.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 61.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 315.0 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 194.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 194.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 179.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 194.2 |
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 |
---|---|---|---|
Cr5(PO4)4 (mp-540446) | 0.6354 | 0.007 | 3 |
Mn2V2O7 (mp-572632) | 0.6437 | 0.004 | 3 |
V4P2O13 (mp-768034) | 0.6027 | 0.023 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6309 | 0.007 | 3 |
CuMoO4 (mp-652716) | 0.5850 | 0.038 | 3 |
Li3Fe4(PO4)6 (mp-767797) | 0.5711 | 0.054 | 4 |
Li3Cr4(PO4)6 (mp-868663) | 0.5379 | 0.026 | 4 |
Li2V(PO4)2 (mp-540312) | 0.5745 | 0.056 | 4 |
LiCo2(PO4)3 (mp-761746) | 0.5857 | 0.180 | 4 |
Li3V4(PO4)6 (mp-767872) | 0.5219 | 0.018 | 4 |
LiVP2HO8 (mp-850369) | 0.1362 | 0.105 | 5 |
LiVP2HO8 (mp-780110) | 0.1244 | 0.100 | 5 |
LiVP2HO8 (mp-780485) | 0.0991 | 0.120 | 5 |
LiVP2HO8 (mp-780482) | 0.1424 | 0.050 | 5 |
LiVP2HO8 (mp-781014) | 0.1476 | 0.079 | 5 |
LiVFeP2(O4F)2 (mp-777635) | 0.6150 | 0.026 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.6317 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.6377 | 0.139 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.6300 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.6352 | 0.018 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P H O |
Final Energy/Atom-6.9132 eV |
Corrected Energy-194.1345 eV
Uncorrected energy = -179.7425 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -194.1345 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)