Final Magnetic Moment1.001 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-2.474 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 + CuO + Li3PO4 |
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 MauguinPc [7] |
HallP 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 52.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 253.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 134.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 222.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 311.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 285.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 158.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 95.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 249.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 274.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 249.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 222.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 95.2 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 274.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 211.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 158.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 158.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 158.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 158.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 311.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 317.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 253.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 249.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 211.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 253.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 190.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 31.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 124.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 285.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 95.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 274.5 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 256.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 222.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 95.2 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 317.2 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 158.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 222.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 285.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 285.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 183.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 285.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 317.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4P2O7 (mp-554577) | 0.4352 | 0.000 | 3 |
Zn2SiO4 (mp-1020721) | 0.4120 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4133 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.4769 | 0.000 | 3 |
Li4P2O7 (mp-28450) | 0.4207 | 0.000 | 3 |
Li3Mn2(SiO4)2 (mp-769538) | 0.2419 | 0.094 | 4 |
Li3Si2(NiO4)2 (mp-779266) | 0.2287 | 0.084 | 4 |
Li3Mn2(SiO4)2 (mp-774171) | 0.2281 | 0.088 | 4 |
Li3Mn2(SiO4)2 (mp-769543) | 0.2007 | 0.208 | 4 |
Li4Cu(PO4)2 (mp-26248) | 0.2171 | 0.052 | 4 |
BN (mp-1077506) | 0.7381 | 0.302 | 2 |
YAl6Si18(N15O)2 (mp-677127) | 0.7429 | 0.092 | 5 |
Li4Mn3P3O12F (mp-762779) | 0.6424 | 0.068 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.6292 | 0.057 | 5 |
LiAl3Si9(N7O)2 (mp-695365) | 0.7015 | 0.046 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.7099 | 0.003 | 6 |
C (mp-568410) | 0.6648 | 0.507 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.2428 eV |
Corrected Energy-198.5221 eV
-198.5221 eV = -187.2855 eV (uncorrected energy) - 11.2366 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)