Final Magnetic Moment2.557 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-2.032 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density3.75 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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 1> | <0 1 0> | 326.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 194.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 326.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 195.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 267.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 326.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 326.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 194.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 267.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 164.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 164.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 89.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 151.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 267.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 267.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 267.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 195.8 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 267.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 221.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 326.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 151.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 194.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 155.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 195.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 326.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 151.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 267.7 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 267.7 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 261.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 151.4 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 261.0 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 261.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 194.0 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 326.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 261.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 261.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 267.7 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 267.7 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 326.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 326.3 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 326.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 261.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 326.3 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 221.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 194.0 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 326.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 194.0 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.6577 | 0.038 | 3 |
FeSiO3 (mp-650392) | 0.6049 | 0.821 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5923 | 0.007 | 3 |
MnSiO3 (mp-565815) | 0.6071 | 0.007 | 3 |
MnSiO3 (mp-19528) | 0.6241 | 0.007 | 3 |
Li4Mn7(PO4)6 (mp-850081) | 0.3074 | 0.074 | 4 |
Li3Mn2(PO4)3 (mp-761591) | 0.4266 | 0.190 | 4 |
Li4Fe7(PO4)6 (mp-762524) | 0.4125 | 0.487 | 4 |
Li4Cr7(PO4)6 (mp-780503) | 0.3006 | 0.153 | 4 |
Li4Ni7(PO4)6 (mp-687026) | 0.4317 | 0.156 | 4 |
Li3MnV(PO4)3 (mp-774954) | 0.4810 | 0.241 | 5 |
Li3MnV(PO4)3 (mp-774311) | 0.4947 | 0.208 | 5 |
Li3MnV(PO4)3 (mp-779876) | 0.4505 | 0.219 | 5 |
Li3MnV(PO4)3 (mp-779368) | 0.4652 | 0.244 | 5 |
Li3MnV(PO4)3 (mp-779367) | 0.4630 | 0.145 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.7031 | 3.892 | 6 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.6761 | 0.174 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6916 | 0.041 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.6971 | 0.075 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.7112 | 0.203 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6588 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.1952 eV |
Corrected Energy-270.4897 eV
Uncorrected energy = -254.0017 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -270.4897 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)