Final Magnetic Moment1.004 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-2.146 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 + 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 61.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 343.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 274.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 234.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 94.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 171.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 185.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 154.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 94.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 137.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 236.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 236.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 58.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 137.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 240.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 274.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 189.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 274.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 94.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 137.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 247.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 137.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 274.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 137.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 68.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 331.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 236.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 257.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 292.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 247.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 68.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 308.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 154.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 274.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 142.2 |
BN (mp-984) | <1 1 1> | <1 1 1> | 233.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 292.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 171.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 142.2 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 236.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 68.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 171.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 309.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 142.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 142.2 |
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 |
---|---|---|---|
Cr2PO5 (mp-772350) | 0.4052 | 0.013 | 3 |
NaMnO4 (mp-764145) | 0.4097 | 0.054 | 3 |
Li2SO4 (mp-558382) | 0.2532 | 0.055 | 3 |
Na2CrO4 (mp-18779) | 0.3095 | 0.000 | 3 |
Na2FeO4 (mp-19044) | 0.3557 | 0.062 | 3 |
LiNiPO4 (mp-761990) | 0.2440 | 0.198 | 4 |
LiFePO4 (mp-765913) | 0.2068 | 0.074 | 4 |
LiMnPO4 (mp-765871) | 0.2663 | 0.077 | 4 |
NaVCdO4 (mp-565425) | 0.1874 | 0.048 | 4 |
NaCaVO4 (mp-566919) | 0.2937 | 0.075 | 4 |
VO2 (mp-777469) | 0.7377 | 0.038 | 2 |
VO2 (mvc-6918) | 0.7173 | 0.095 | 2 |
Li7V7P6(O8F)3 (mp-763895) | 0.4949 | 0.131 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4707 | 0.077 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.4871 | 0.258 | 5 |
SrMnV2(AgO4)2 (mp-622099) | 0.4998 | 0.028 | 5 |
SrMnV2(AgO4)2 (mp-561287) | 0.5001 | 0.028 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.7092 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7169 | 0.080 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5776 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6887 | 0.778 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.2035 eV |
Corrected Energy-92.3451 eV
Uncorrected energy = -86.8491 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -92.3451 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)