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-2.612 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO4 + Li3PO4 |
Band Gap2.618 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 -1> | 245.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 269.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 269.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 134.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 102.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 264.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 134.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 134.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 264.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 264.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 205.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 258.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 269.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 172.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 258.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 202.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 258.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 264.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 264.3 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 205.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 264.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 86.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 140.9 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 156.1 |
C (mp-66) | <1 0 0> | <1 0 -1> | 102.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 88.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 134.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 264.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 202.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 134.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 134.7 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 218.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 264.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 269.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 202.0 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 269.4 |
C (mp-48) | <1 0 0> | <0 1 0> | 134.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 258.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 264.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 258.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 269.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 264.3 |
Si (mp-149) | <1 0 0> | <0 1 0> | 269.4 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 269.4 |
C (mp-48) | <0 0 1> | <0 1 0> | 269.4 |
C (mp-48) | <1 0 1> | <0 1 0> | 202.0 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 202.0 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 264.3 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 86.2 |
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 |
---|---|---|---|
Cd4GeS6 (mp-5151) | 0.4862 | 0.012 | 3 |
Cd4SiSe6 (mp-17791) | 0.5109 | 0.013 | 3 |
Si(Hg2S3)2 (mp-17948) | 0.4503 | 0.013 | 3 |
Cd4SiS6 (mp-18179) | 0.4745 | 0.007 | 3 |
Si(Hg2Se3)2 (mp-18230) | 0.5057 | 0.017 | 3 |
LiCuPO4 (mp-758176) | 0.3963 | 0.074 | 4 |
LiFePO4 (mp-762457) | 0.3747 | 0.041 | 4 |
LiNiPO4 (mp-761544) | 0.3507 | 0.068 | 4 |
LiNiPO4 (mp-32327) | 0.3940 | 0.086 | 4 |
Li2FeBO4 (mp-777908) | 0.3578 | 0.097 | 4 |
Cr3N4 (mp-1015065) | 0.7119 | 0.387 | 2 |
Sr2AlCr2GaO7 (mvc-312) | 0.6606 | 0.186 | 5 |
Li2PWO4F (mp-25728) | 0.6141 | 0.352 | 5 |
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-6.6006 eV |
Corrected Energy-424.8220 eV
Uncorrected energy = -396.0380 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -424.8220 eV
|
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)