Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.892 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3AsO4 + CuO + CO2 |
Band Gap0.133 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 310.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.2 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 186.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 220.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 299.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 240.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 228.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 124.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 232.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 331.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 33.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 232.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 141.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 240.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 365.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 176.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 276.4 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 124.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 308.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 310.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 353.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 228.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 228.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 228.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 220.6 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 228.6 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 228.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 248.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 220.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 331.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 176.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 99.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 99.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 186.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 66.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 232.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 264.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 220.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 232.5 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 232.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 232.5 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 304.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 176.5 |
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 |
---|---|---|---|
Li3BO3 (mp-27275) | 0.7412 | 0.000 | 3 |
Li4B2O5 (mp-768890) | 0.6127 | 0.077 | 3 |
Li6B4O9 (mp-1020024) | 0.7343 | 0.000 | 3 |
LiMnPO4 (mp-761562) | 0.6336 | 0.078 | 4 |
NaLiCO3 (mp-559533) | 0.5981 | 0.000 | 4 |
Li3Bi(BO3)2 (mp-768797) | 0.6049 | 0.086 | 4 |
NaLiCO3 (mp-557375) | 0.5261 | 0.000 | 4 |
NaLiCO3 (mp-556783) | 0.4667 | 0.000 | 4 |
Li3ZnPCO7 (mp-767295) | 0.4323 | 0.057 | 5 |
Li3NiPCO7 (mp-861721) | 0.4447 | 0.121 | 5 |
Li3MnAsCO7 (mp-771444) | 0.4112 | 0.060 | 5 |
Li3CrPCO7 (mp-25510) | 0.3635 | 0.074 | 5 |
Li3CrPCO7 (mp-632614) | 0.3642 | 0.074 | 5 |
Li6MnCrP2(CO7)2 (mp-767287) | 0.4934 | 0.062 | 6 |
Na3LiMnBPO7 (mp-763842) | 0.4818 | 0.077 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773539) | 0.4934 | 0.211 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773931) | 0.4825 | 0.206 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773772) | 0.4737 | 0.047 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv As C O |
Final Energy/Atom-6.0021 eV |
Corrected Energy-165.8863 eV
-165.8863 eV = -156.0542 eV (uncorrected energy) - 9.8321 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)