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-2.153 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 + CuO |
Band Gap0.144 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 MauguinPnma [62] |
Hall-P 2ac 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 1> | 198.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 341.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 217.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 186.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 330.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 302.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 341.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 226.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 226.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 116.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 217.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 151.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 132.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 285.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 171.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 57.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 292.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 264.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 310.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 226.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 239.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 191.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 245.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 302.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 226.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 335.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 116.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 175.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 330.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 341.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 341.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 226.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 226.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 226.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 226.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 279.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 285.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 217.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 285.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 330.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 285.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 248.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 191.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 66.1 |
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 |
---|---|---|---|
LiAg2F4 (mp-752878) | 0.6191 | 0.047 | 3 |
Cr(AgO2)2 (mp-557056) | 0.5031 | 0.023 | 3 |
MgSiO3 (mp-554137) | 0.5953 | 0.107 | 3 |
MgSiO3 (mp-657336) | 0.6007 | 0.288 | 3 |
Mn(AgO2)2 (mp-554049) | 0.5344 | 0.185 | 3 |
Li3Bi(PO4)2 (mp-760650) | 0.4966 | 0.061 | 4 |
LiCoPO4 (mp-761979) | 0.2419 | 0.091 | 4 |
LiMnPO4 (mp-861536) | 0.4231 | 0.070 | 4 |
LiCrPO4 (mp-761397) | 0.5148 | 0.079 | 4 |
LiNiPO4 (mp-762173) | 0.2553 | 0.099 | 4 |
LiCoHSO5 (mp-942704) | 0.7364 | 0.013 | 5 |
Li6CoCu3(PO4)4 (mp-775260) | 0.6985 | 0.076 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.6712 | 0.092 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6828 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.7432 | 0.007 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.2104 eV |
Corrected Energy-185.1282 eV
-185.1282 eV = -173.8916 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)