Final Magnetic Moment0.988 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-2.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density2.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2P4(HO8)2 + VP2 + PH3O4 + VPO4 + H2O |
Band Gap2.297 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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) | <1 0 0> | <0 0 1> | 203.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 129.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 293.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 259.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 152.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 293.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 129.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 129.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 129.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 305.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 101.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 259.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 110.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 97.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 101.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 259.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 254.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 293.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 50.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 152.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 154.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 238.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 238.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 254.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 97.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 305.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 129.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 97.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 254.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 254.1 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 220.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 305.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 305.0 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 238.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 238.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 238.3 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 238.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 238.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 154.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 293.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 152.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 97.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 203.3 |
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 |
---|---|---|---|
V(SiO3)2 (mp-767338) | 0.7247 | 0.093 | 3 |
As3(HO2)5 (mp-27404) | 0.7214 | 0.000 | 3 |
Ge7H18O23 (mp-627442) | 0.7301 | 0.093 | 3 |
V4P2O13 (mp-768034) | 0.6818 | 0.023 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.7402 | 0.300 | 3 |
Co5P4(HO2)10 (mp-743741) | 0.6102 | 0.187 | 4 |
NaP(HO2)2 (mp-24109) | 0.6094 | 0.000 | 4 |
P2H4RhO9 (mp-733876) | 0.5974 | 0.142 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.6073 | 0.186 | 4 |
CaAs(HO)7 (mp-24359) | 0.6174 | 0.015 | 4 |
LiFeP2H5O9 (mp-850377) | 0.2227 | 0.124 | 5 |
LiMnPH2O5 (mp-763846) | 0.4871 | 0.249 | 5 |
Li2CrP4(H4O5)4 (mp-763724) | 0.4848 | 0.054 | 5 |
Li2FeP4(H4O5)4 (mp-763722) | 0.5031 | 0.046 | 5 |
Na2CoP4(H4O5)4 (mp-762847) | 0.5067 | 0.021 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6599 | 0.451 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.7438 | 0.014 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.5248 | 0.072 | 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-6.1913 eV |
Corrected Energy-477.7858 eV
-477.7858 eV = -445.7753 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 6.7280 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)