Final Magnetic Moment2.992 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-2.281 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + Li2CuP2O7 + Cu2O + 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 286.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 247.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 265.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 222.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 286.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 286.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 212.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 317.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 317.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 292.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 317.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 158.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 219.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 253.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 222.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 222.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 265.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 317.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 292.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 349.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 309.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 222.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 253.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 247.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 317.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 95.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 196.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 219.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 247.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 222.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 254.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 254.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 222.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 247.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 317.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 222.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 222.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 254.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 286.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 349.7 |
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 |
---|---|---|---|
Ca5(Ga3O7)2 (mp-3080) | 0.6429 | 0.001 | 3 |
NaAsO3 (mp-17868) | 0.6842 | 0.002 | 3 |
MgSiO3 (mp-556940) | 0.6989 | 0.108 | 3 |
MgSiO3 (mp-554137) | 0.6951 | 0.107 | 3 |
MgSiO3 (mp-657336) | 0.7292 | 0.288 | 3 |
Li2Cu2Si2O7 (mp-759054) | 0.5134 | 0.134 | 4 |
Li2Si2NiO6 (mp-861394) | 0.5835 | 0.101 | 4 |
Li2Cr2Si2O7 (mp-762392) | 0.4750 | 0.098 | 4 |
Li2Mn2Si2O7 (mp-772591) | 0.5472 | 0.048 | 4 |
Li2Cr4Si4O13 (mp-761503) | 0.5529 | 0.051 | 4 |
Li3CoSiBO7 (mp-771492) | 0.7277 | 0.087 | 5 |
Li3CrBAsO7 (mp-772733) | 0.7480 | 0.084 | 5 |
Li3MnSiBO7 (mp-771859) | 0.7181 | 0.060 | 5 |
CaBe3Co2(SiO4)3 (mvc-160) | 0.7480 | 0.120 | 5 |
SrMgP3N5O2 (mp-1020629) | 0.7302 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Cu_pv P O |
Final Energy/Atom-6.2332 eV |
Corrected Energy-200.1056 eV
-200.1056 eV = -186.9950 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 1.8740 eV (MP Advanced 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)