Final Magnetic Moment0.061 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-2.928 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNbO2 + TiO2 |
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 MauguinImma [74] |
Hall-I 2b 2 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 296.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 296.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 157.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 52.9 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 262.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 321.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 185.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 262.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 223.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 314.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 249.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 321.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 52.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 262.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 296.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 257.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 333.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 222.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 314.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 185.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 259.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 209.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 209.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 166.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 262.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 111.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 166.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 185.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 321.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 333.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 321.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 185.4 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 257.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 74.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 185.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 259.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 264.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 259.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 296.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 192.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 321.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.4 |
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 |
---|---|---|---|
Fe(NiS2)2 (mp-673824) | 0.1140 | 0.093 | 3 |
Li2FeBr4 (mp-675578) | 0.1072 | 0.177 | 3 |
Fe2NiO4 (mp-35596) | 0.1417 | 0.000 | 3 |
MgIn2O4 (mp-676338) | 0.1229 | 0.021 | 3 |
Ca(BiO2)2 (mvc-6545) | 0.1435 | 0.053 | 3 |
Li2NbCo3O8 (mp-762054) | 0.1750 | 0.006 | 4 |
LiNbCrO4 (mp-775081) | 0.1494 | 0.081 | 4 |
LiMg(Fe5O8)2 (mp-773699) | 0.1703 | 0.103 | 4 |
LiNbVO4 (mp-853154) | 0.1582 | 0.051 | 4 |
Li2NbFe3O8 (mp-765299) | 0.1715 | 0.044 | 4 |
Fe3O4 (mp-542433) | 0.1879 | 0.075 | 2 |
Fe3O4 (mp-567124) | 0.2025 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.1963 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.2154 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.2070 | 0.781 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.2595 | 0.138 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2332 | 0.014 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2462 | 0.054 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2344 | 0.054 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.2639 | 6.495 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv Nb_pv O |
Final Energy/Atom-8.1976 eV |
Corrected Energy-120.2621 eV
Uncorrected energy = -114.7661 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -120.2621 eV
|
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)