Final Magnetic Moment3.996 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-2.035 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density5.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Li2WO4 + O2 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 299.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 368.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 138.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 140.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 345.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 276.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 322.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 322.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 23.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 70.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 243.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.1 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 124.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 222.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 276.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 243.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 207.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 207.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 222.0 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 248.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 368.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 92.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 211.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 299.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 368.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 368.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 92.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 92.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 299.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 161.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 161.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 69.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 207.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 276.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 243.7 |
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 |
---|---|---|---|
LiReO3 (mp-8189) | 0.2417 | 0.075 | 3 |
LiVF3 (mp-764698) | 0.3312 | 0.019 | 3 |
ZnGeO3 (mp-1020631) | 0.1930 | 0.107 | 3 |
LiOsO3 (mp-1078358) | 0.2697 | 0.000 | 3 |
LiTaO3 (mp-3666) | 0.3324 | 0.000 | 3 |
Li2ZrTeO6 (mp-6782) | 0.2317 | 0.012 | 4 |
Li4Sb(TeO4)3 (mp-753363) | 0.2248 | 0.097 | 4 |
Li2CrWO6 (mp-774149) | 0.1771 | 0.070 | 4 |
TiZn2WO6 (mvc-5957) | 0.2044 | 0.064 | 4 |
Li2MnWO6 (mp-776740) | 0.1835 | 0.052 | 4 |
Te2Ir (mp-569322) | 0.3943 | 0.012 | 2 |
Mn2O3 (mp-565203) | 0.4548 | 0.000 | 2 |
Te2Ir (mp-1551) | 0.4033 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.4721 | 0.009 | 2 |
Cu2O3 (mp-771359) | 0.4372 | 0.000 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.2515 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.2042 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.1326 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.1656 | 0.056 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.1975 | 0.032 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv W_pv O |
Final Energy/Atom-6.3988 eV |
Corrected Energy-75.2860 eV
-75.2860 eV = -63.9883 eV (uncorrected energy) - 7.0840 eV (MP Advanced Correction) - 4.2137 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)