Final Magnetic Moment0.031 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-2.624 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 + VPO4 + Li4P2O7 |
Band Gap0.003 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 1> | 161.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 136.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 256.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 136.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 136.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 136.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 256.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 136.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 170.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 256.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 256.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 136.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 170.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 85.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 256.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 85.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 256.2 |
C (mp-48) | <1 0 1> | <0 1 1> | 160.6 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 136.3 |
BN (mp-984) | <1 0 1> | <0 1 1> | 160.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 85.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 256.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 256.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 256.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 1> | 161.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 160.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 256.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 170.8 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 137.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 160.6 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 256.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 256.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn4Si4O13 (mp-767874) | 0.7079 | 0.073 | 3 |
MnSiO3 (mp-647680) | 0.7135 | 1.255 | 3 |
Ni6P7O24 (mp-504372) | 0.6802 | 0.009 | 3 |
Co3(AsO4)2 (mp-690538) | 0.6978 | 0.224 | 3 |
Ni5(PO4)4 (mp-32329) | 0.6760 | 0.046 | 3 |
Li5Fe4(P2O7)4 (mp-849492) | 0.5347 | 0.034 | 4 |
Li9V3P8O29 (mp-765711) | 0.3720 | 0.146 | 4 |
Li9V3P8O29 (mp-764244) | 0.1669 | 0.127 | 4 |
LiNi(PO3)3 (mp-32378) | 0.5500 | 0.001 | 4 |
LiV(PO3)3 (mp-32515) | 0.5438 | 0.010 | 4 |
Li3V2P4(HO8)2 (mp-850257) | 0.6259 | 0.070 | 5 |
Li3V2P4(HO8)2 (mp-780314) | 0.6532 | 0.060 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.5973 | 0.209 | 5 |
Li3V2P4(HO8)2 (mp-777491) | 0.6455 | 0.061 | 5 |
Li3V2P4(HO8)2 (mp-781013) | 0.6227 | 0.151 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.5412 | 0.738 | 6 |
Li2MnVP2(O4F)2 (mp-792971) | 0.7387 | 0.163 | 6 |
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-6.8247 eV |
Corrected Energy-719.6447 eV
-719.6447 eV = -668.8199 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)