Final Magnetic Moment0.999 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-2.552 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + Li3PO4 |
Band Gap2.691 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 71.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 304.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 136.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 121.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 182.4 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 329.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 284.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 60.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 107.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 182.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 166.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 218.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 359.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 323.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 218.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 143.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 143.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 182.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 291.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 251.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 164.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 179.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 218.5 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 219.8 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 237.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 304.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 227.4 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 164.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 323.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 136.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 251.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 218.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 182.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 54.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 54.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 359.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 218.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 284.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 323.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 182.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 170.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 136.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 323.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 60.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 359.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 329.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 318.3 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 237.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3V5O12 (mp-777032) | 0.5701 | 0.133 | 3 |
MgSiO3 (mp-3470) | 0.7088 | 0.006 | 3 |
Fe4As2O11 (mp-31803) | 0.6297 | 0.136 | 3 |
MgSiO3 (mp-5834) | 0.6970 | 0.026 | 3 |
Cr4(PO4)3 (mp-31658) | 0.6880 | 0.100 | 3 |
Li3V2(PO4)3 (mp-761376) | 0.4970 | 0.018 | 4 |
Li4Ni2(PO4)3 (mp-853237) | 0.5019 | 0.116 | 4 |
Li3Cr2(PO4)3 (mp-540113) | 0.4899 | 0.000 | 4 |
Li3Mo2(PO4)3 (mp-540140) | 0.5085 | 0.022 | 4 |
Li3V2(PO4)3 (mp-643154) | 0.4953 | 0.066 | 4 |
Li3MnV(PO4)3 (mp-770205) | 0.5086 | 0.035 | 5 |
Li3MnP2HO8 (mp-763836) | 0.4958 | 0.212 | 5 |
LiFe2P2HO8 (mp-773622) | 0.4939 | 0.032 | 5 |
Li8TiMn3(PO4)6 (mp-770122) | 0.5073 | 0.035 | 5 |
Li6MnV3(PO4)6 (mp-779387) | 0.5163 | 0.232 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6465 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6269 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6538 | 1.367 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.6375 | 0.122 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6241 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.7059 eV |
Corrected Energy-202.7553 eV
Uncorrected energy = -187.7653 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -202.7553 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)