Final Magnetic Moment1.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.781 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiMnO3 + Li2TiO3 + Mn |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group1 |
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> | <1 0 0> | 199.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 234.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 163.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 90.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 272.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 196.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 344.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 328.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 326.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 163.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 234.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 140.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 281.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 145.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 181.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 312.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 145.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 281.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 344.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 273.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 344.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 163.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 234.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 140.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 290.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 326.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 326.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 308.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 272.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 328.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 328.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 90.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 328.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 262.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 326.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 275.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 145.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 240.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 281.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 234.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 273.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 328.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 354.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 234.3 |
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 |
---|---|---|---|
Li11Ni13O24 (mp-763807) | 0.1937 | 0.010 | 3 |
Li13Ni15O28 (mp-761369) | 0.2016 | 0.006 | 3 |
Li13Ni15O28 (mp-769435) | 0.1938 | 0.005 | 3 |
Li3FeO4 (mp-764163) | 0.2106 | 0.056 | 3 |
LiNiO2 (mp-771921) | 0.1838 | 0.036 | 3 |
Li5V2Co3O10 (mp-771433) | 0.1659 | 0.113 | 4 |
Li2MnO2F (mp-764230) | 0.1521 | 0.048 | 4 |
Li5Nb2Fe3O10 (mp-773236) | 0.1585 | 0.061 | 4 |
Li3Ti2FeO6 (mp-774337) | 0.1485 | 0.082 | 4 |
Li5V2Ni3O10 (mp-781051) | 0.1370 | 0.074 | 4 |
Te2Au (mp-1662) | 0.3578 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.3679 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3889 | 0.248 | 2 |
RbN (mp-1064529) | 0.4020 | 1.514 | 2 |
Te2Au (mp-567525) | 0.3668 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4777 | 0.139 | 5 |
Hg (mp-982872) | 0.5829 | 0.020 | 1 |
Sb (mp-632286) | 0.4002 | 0.059 | 1 |
Bi (mp-23152) | 0.5492 | 0.000 | 1 |
Te (mp-570459) | 0.3756 | 0.044 | 1 |
Te (mp-105) | 0.4839 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-7.3199 eV |
Corrected Energy-187.4675 eV
-187.4675 eV = -175.6783 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3617 eV (MP Advanced 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)