Final Magnetic Moment0.000 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-2.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.515 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 276.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 207.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 276.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 276.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 276.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 120.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 69.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 97.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 120.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 293.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 276.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 207.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 69.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 97.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 120.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 138.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 195.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 293.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 276.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 195.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 207.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 276.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 69.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 97.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 276.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 69.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 293.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 293.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 97.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 138.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 276.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 276.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 69.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 97.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 120.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 276.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 293.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 138.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 97.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 293.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 195.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 240.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 276.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 276.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 69.2 |
Au (mp-81) | <1 1 1> | <1 1 1> | 120.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 293.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 276.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 69.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 97.9 |
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 |
---|---|---|---|
Li5Mn6O16 (mp-764823) | 0.2715 | 0.082 | 3 |
Al5(CuO4)3 (mvc-11845) | 0.2500 | 0.148 | 3 |
Li4Co7O16 (mp-771197) | 0.1888 | 0.049 | 3 |
Mg(Fe5O8)2 (mp-773318) | 0.2695 | 0.212 | 3 |
Li4Ti7O16 (mp-531820) | 0.2566 | 0.009 | 3 |
Li2Ti6Zn3O16 (mp-759849) | 0.1042 | 0.000 | 4 |
Li2Mg3Ti6O16 (mp-758770) | 0.1093 | 0.015 | 4 |
LiFeOF2 (mp-850136) | 0.3128 | 0.035 | 4 |
Li2Mg3Ti6O16 (mp-772783) | 0.1217 | 0.017 | 4 |
Li2Ti6Zn3O16 (mp-773039) | 0.1263 | 0.001 | 4 |
Fe21O32 (mp-698578) | 0.2805 | 0.715 | 2 |
Mn2O3 (mp-779818) | 0.2544 | 0.070 | 2 |
Fe43O64 (mp-705779) | 0.3293 | 0.088 | 2 |
Fe2O3 (mp-705773) | 0.3648 | 0.193 | 2 |
Al2O3 (mp-7048) | 0.3716 | 0.009 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5942 | 0.057 | 5 |
Li4Cr3Cu2Sb3O16 (mp-775356) | 0.6678 | 0.102 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.6261 | 0.084 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.6230 | 0.105 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.6503 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zn Ge_d O |
Final Energy/Atom-5.9319 eV |
Corrected Energy-342.7965 eV
-342.7965 eV = -320.3233 eV (uncorrected energy) - 22.4733 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)