Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.718 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 |
Band Gap5.575 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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 220.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 220.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 92.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 216.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 108.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 73.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 92.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 216.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 277.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 108.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 146.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 108.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 146.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 216.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 108.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 184.7 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 277.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 277.1 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 277.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 92.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 293.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 277.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 277.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 293.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 220.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 73.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 184.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 160.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 277.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 73.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 277.1 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 92.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 216.4 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 277.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 160.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 216.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 108.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 146.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 216.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 160.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 108.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 184.7 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 184.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 216.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 160.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 92.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 216.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 108.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 184.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr4(PO4)3 (mp-504357) | 0.6785 | 0.784 | 3 |
Cr4(PO4)3 (mp-705240) | 0.6757 | 0.784 | 3 |
NaVO3 (mp-763901) | 0.6802 | 0.043 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.4539 | 0.104 | 3 |
Cu5(Si2O7)2 (mp-25205) | 0.5170 | 0.115 | 3 |
Li2Fe(PO4)2 (mp-762755) | 0.3488 | 0.243 | 4 |
LiMn2(PO4)2 (mp-767855) | 0.4202 | 0.058 | 4 |
Li2FeSi3O8 (mp-868418) | 0.3430 | 0.075 | 4 |
Li2Co(PO4)2 (mp-585191) | 0.2946 | 0.099 | 4 |
LiFe(SiO3)2 (mp-761594) | 0.3994 | 0.087 | 4 |
NaLi2B(PO4)2 (mp-1020646) | 0.6896 | 0.000 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.6836 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv P O |
Final Energy/Atom-6.7300 eV |
Corrected Energy-715.1371 eV
-715.1371 eV = -672.9997 eV (uncorrected energy) - 42.1374 eV (MP Anion 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)