Final Magnetic Moment2.001 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-2.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNb3O8 + Li2Te2O5 + LiNbO3 + Cu2O + CuO |
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 MauguinCm [8] |
HallC 2y |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 199.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 93.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 322.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 279.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 322.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 115.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 331.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 322.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 186.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 258.1 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 279.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 115.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 186.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 322.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 322.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 230.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 322.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 132.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 66.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 279.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 322.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 93.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 193.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 258.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 279.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 193.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 322.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 115.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 230.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 322.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 322.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 331.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 66.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 193.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 133.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 93.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 193.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 322.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 129.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 64.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 129.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 199.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 193.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 199.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 258.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 115.3 |
C (mp-66) | <1 0 0> | <0 1 0> | 115.3 |
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 |
---|---|---|---|
Zn(SnO2)2 (mvc-5313) | 0.5289 | 0.134 | 3 |
Mg(SnO2)2 (mvc-5221) | 0.5331 | 0.124 | 3 |
Li2Cu3F8 (mp-753572) | 0.5323 | 0.039 | 3 |
Mg(SnO2)2 (mvc-5088) | 0.5365 | 0.132 | 3 |
CaMn2O4 (mvc-10181) | 0.5097 | 0.064 | 3 |
Li7Cr3(WO8)2 (mp-771537) | 0.4632 | 0.057 | 4 |
Li4Mn5Te3O16 (mp-773469) | 0.4860 | 0.083 | 4 |
Li4V5Cu3O16 (mp-777917) | 0.4333 | 0.097 | 4 |
Li2Co3OF6 (mp-764181) | 0.4768 | 0.110 | 4 |
Li2Mn3NbO8 (mp-771807) | 0.4836 | 0.015 | 4 |
Al2S3 (mp-684676) | 0.7394 | 0.137 | 2 |
Mn2O3 (mp-779818) | 0.7320 | 0.079 | 2 |
Co23O32 (mp-705564) | 0.7147 | 0.000 | 2 |
Co29O40 (mp-705563) | 0.7476 | 0.095 | 2 |
Ge3N4 (mp-641541) | 0.6983 | 0.208 | 2 |
Li4Mn3Nb3(TeO8)2 (mp-778817) | 0.3456 | 0.092 | 5 |
Li4Nb2V3Cu3O16 (mp-775565) | 0.3470 | 0.078 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.2560 | 0.086 | 5 |
Li4Ti3Cu3(WO8)2 (mp-761672) | 0.3747 | 0.088 | 5 |
Li4Nb3Co3(TeO8)2 (mp-775693) | 0.2957 | 0.080 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7253 | 0.008 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv Cu_pv Te O |
Final Energy/Atom-6.5394 eV |
Corrected Energy-194.3402 eV
-194.3402 eV = -183.1035 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)