Final Magnetic Moment0.398 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.908 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3(PO4)2 + Li2CuP2O7 + CuO |
Band Gap0.000 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 153.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 239.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 299.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 192.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 183.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 299.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 115.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 183.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 192.6 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 297.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 165.1 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 115.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 183.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 183.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 231.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 99.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.1 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 297.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 153.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 299.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 183.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 239.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 192.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 239.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 183.1 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 153.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 179.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 99.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 179.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 299.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 165.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 183.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 99.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 297.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 297.4 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 231.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 183.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 165.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 179.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 183.1 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 153.9 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 115.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 239.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 183.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 153.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 99.1 |
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 |
---|---|---|---|
V2Cu2O7 (mp-687096) | 0.6324 | 0.027 | 3 |
V6Cu11O26 (mp-505456) | 0.5265 | 0.021 | 3 |
Mn4(PO4)3 (mp-540522) | 0.6109 | 0.035 | 3 |
Na15Mo7N19 (mp-1029862) | 0.6078 | 0.000 | 3 |
Ca3(AlN2)2 (mp-29820) | 0.6155 | 0.000 | 3 |
Li3Sb2(PO4)3 (mp-775486) | 0.4662 | 0.052 | 4 |
LiCr4(PO4)3 (mp-779350) | 0.4135 | 0.079 | 4 |
Li3Fe3(PO4)4 (mp-762479) | 0.4566 | 0.088 | 4 |
RbMn4(PO4)3 (mp-565738) | 0.4677 | 0.000 | 4 |
KMn4(PO4)3 (mp-19578) | 0.4826 | 0.004 | 4 |
LiMn2P2HO8 (mp-767685) | 0.5957 | 0.037 | 5 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.5860 | 0.197 | 5 |
KFeCo3(PO4)3 (mp-641497) | 0.6193 | 0.170 | 5 |
Li4Mn3P4(HO8)2 (mp-850373) | 0.6046 | 0.044 | 5 |
Li2MnP2HO8 (mp-781059) | 0.7042 | 0.128 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.1824 eV |
Corrected Energy-528.3041 eV
-528.3041 eV = -494.5942 eV (uncorrected energy) - 33.7099 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)