Final Magnetic Moment1.002 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-2.462 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi11V8(PO4)12 + LiV(CO3)2 + V2O3 + Li3PO4 + C |
Band Gap2.250 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 [4] |
HallP 2yb |
Point Group2 |
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) | <1 0 0> | <0 0 1> | 295.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.9 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 222.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 121.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 234.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 196.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 360.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 163.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 295.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 255.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 262.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 170.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 170.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 65.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 304.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 121.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 295.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 327.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 295.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 229.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 170.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 212.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 127.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 107.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 121.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 222.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 268.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 243.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 212.5 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 148.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 270.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 182.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 60.8 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 304.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 212.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 275.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 270.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 268.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 229.5 |
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 |
---|---|---|---|
Zn3(PO4)2 (mp-972439) | 0.7109 | 0.040 | 3 |
Mn3(PO4)2 (mp-565657) | 0.6617 | 0.005 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.5137 | 0.091 | 4 |
Li9V12Te7O48 (mp-849282) | 0.6544 | 0.057 | 4 |
MgFePO5 (mvc-3257) | 0.5973 | 0.413 | 4 |
MgMnPO5 (mvc-3301) | 0.5579 | 0.050 | 4 |
Al3Si2H3O10 (mp-24601) | 0.6940 | 0.057 | 4 |
Li2FePCO7 (mp-770162) | 0.1666 | 0.156 | 5 |
Li2FePCO7 (mp-769976) | 0.0957 | 0.009 | 5 |
Li2FePCO7 (mp-769972) | 0.1511 | 0.008 | 5 |
Li2CrPCO7 (mp-777037) | 0.1231 | 0.009 | 5 |
Li2FePCO7 (mp-770165) | 0.1669 | 0.009 | 5 |
Li12V3CoP4(CO7)4 (mp-767842) | 0.4583 | 0.095 | 6 |
Li12Co3NiP4(CO7)4 (mp-767750) | 0.4612 | 0.039 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.4481 | 0.047 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.4685 | 0.132 | 6 |
Li6VFeP2(CO7)2 (mp-767284) | 0.4684 | 0.055 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P C O |
Final Energy/Atom-7.0936 eV |
Corrected Energy-183.2645 eV
Uncorrected energy = -170.2465 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -183.2645 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)