Final Magnetic Moment1.000 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-2.498 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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 + VPO5 + Li3V2P4(HO8)2 + VP2O7 + PH3O4 |
Band Gap1.413 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 0 0> | <1 0 1> | 233.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 310.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 233.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 311.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 248.3 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 210.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 210.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 248.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 62.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 155.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 70.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 233.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 186.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 124.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 186.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 310.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 233.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 186.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 233.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 311.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 282.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 310.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 233.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 310.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 282.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 248.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 233.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 311.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 210.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 186.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 248.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 311.0 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 116.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 248.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 248.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 248.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 233.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 310.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 315.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 310.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 62.1 |
C (mp-66) | <1 0 0> | <1 0 -1> | 315.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 310.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 186.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 70.2 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 209.7 |
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 |
---|---|---|---|
Mn4P7O24 (mp-540414) | 0.6608 | 0.016 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.6710 | 0.038 | 3 |
V4As2O13 (mp-32447) | 0.6750 | 0.004 | 3 |
V4P2O13 (mp-768034) | 0.5928 | 0.019 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.6339 | 0.028 | 3 |
Li8V3P8O29 (mp-761679) | 0.5730 | 0.004 | 4 |
Li3Cr4(PO4)6 (mp-868663) | 0.6196 | 0.047 | 4 |
Li3P7W5O29 (mp-853176) | 0.6197 | 0.059 | 4 |
LiMn2(PO4)3 (mp-762717) | 0.6145 | 0.038 | 4 |
Li3Mn4(PO4)6 (mp-767970) | 0.6034 | 0.016 | 4 |
LiV2P4(HO8)2 (mp-850766) | 0.2368 | 0.054 | 5 |
LiV2P4(HO8)2 (mp-850229) | 0.2362 | 0.059 | 5 |
LiVP2HO8 (mp-780630) | 0.1880 | 0.049 | 5 |
LiV2P4(HO8)2 (mp-780479) | 0.2295 | 0.054 | 5 |
LiV2P4(HO8)2 (mp-850750) | 0.2094 | 0.055 | 5 |
LiVFeP2(O4F)2 (mp-777635) | 0.6885 | 0.028 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.6747 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.6840 | 0.008 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.6737 | 0.007 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.6775 | 0.007 | 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-6.9094 eV |
Corrected Energy-388.4882 eV
-388.4882 eV = -359.2869 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7280 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)