Final Magnetic Moment22.000 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-2.375 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + Fe2O3 + Li2TiO3 |
Band Gap1.505 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 |
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) | <1 0 0> | <0 0 1> | 47.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 329.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 141.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 283.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 235.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 149.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 199.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 275.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 349.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 329.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 249.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 329.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 99.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 329.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 235.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 329.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 249.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 183.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 329.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 329.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 329.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 249.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 141.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 235.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 206.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 141.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 349.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 329.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 249.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 141.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 235.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 249.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 183.7 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 199.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 141.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 249.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 329.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 111.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 329.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 329.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 235.5 |
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 |
---|---|---|---|
Li6V5O12 (mp-765419) | 0.1921 | 0.049 | 3 |
Li8Mn2O9 (mp-773635) | 0.1859 | 0.066 | 3 |
Li4Mn7O12 (mp-762419) | 0.1951 | 0.051 | 3 |
Li4Ni7O12 (mp-997521) | 0.1812 | 0.036 | 3 |
Li8Fe2O9 (mp-773577) | 0.1924 | 0.021 | 3 |
Li4Co2Ni3O10 (mp-779900) | 0.1926 | 0.057 | 4 |
Li4Ti2Ni5O12 (mp-762815) | 0.1514 | 0.058 | 4 |
Li4Mn5(NiO6)2 (mp-762589) | 0.1807 | 0.037 | 4 |
Li4Fe2Ni3O10 (mp-767956) | 0.1960 | 0.061 | 4 |
Li4Mn2Co5O12 (mp-774397) | 0.1864 | 0.078 | 4 |
Fe10O11 (mp-764330) | 0.2613 | 0.056 | 2 |
Fe17O18 (mp-705424) | 0.2886 | 0.040 | 2 |
Fe21O23 (mp-706875) | 0.2873 | 0.052 | 2 |
Fe23O25 (mp-705553) | 0.2893 | 0.050 | 2 |
Fe10O11 (mp-714908) | 0.2936 | 0.044 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3473 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv O |
Final Energy/Atom-6.8557 eV |
Corrected Energy-359.5460 eV
-359.5460 eV = -315.3611 eV (uncorrected energy) - 27.3300 eV (MP Advanced Correction) - 16.8550 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)