Final Magnetic Moment0.033 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.753 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCuO + LiHO + Li2O + Li3CuO3 |
Band Gap0.216 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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 95.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 284.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 284.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 284.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 284.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 232.5 |
Al (mp-134) | <1 0 0> | <0 1 1> | 245.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 284.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 284.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 284.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 232.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 245.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 310.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 232.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 134.4 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 284.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 245.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 122.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 284.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 310.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 310.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 77.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 310.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 122.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 189.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 310.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 134.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 155.1 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 1 0> | 134.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 155.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 155.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 77.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 310.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 232.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 284.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 284.9 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 1> | 122.6 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 155.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 155.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 310.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 232.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 155.0 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 134.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 310.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 155.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 232.5 |
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 |
---|---|---|---|
Mn2HO4 (mp-625414) | 0.6525 | 0.021 | 3 |
V6H4O13 (mp-626621) | 0.7025 | 0.230 | 3 |
Sn2WO5 (mp-566527) | 0.6900 | 0.025 | 3 |
FeHO2 (mp-626058) | 0.7155 | 0.490 | 3 |
VZnO2 (mvc-12579) | 0.6927 | 0.193 | 3 |
Na5CuHO4 (mp-758987) | 0.6047 | 0.051 | 4 |
Li5FeHO4 (mp-763812) | 0.4266 | 0.158 | 4 |
Li5MnHO4 (mp-763798) | 0.4172 | 0.354 | 4 |
Li5CoHO4 (mp-778561) | 0.4281 | 0.163 | 4 |
Na5CrHO4 (mp-762885) | 0.5949 | 0.095 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv H O |
Final Energy/Atom-4.8318 eV |
Corrected Energy-447.1839 eV
Uncorrected energy = -425.1999 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -447.1839 eV
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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)