Final Magnetic Moment6.000 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-1.798 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density5.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4WO5 + NiO |
Band Gap2.080 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 217.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 217.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 342.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 277.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 184.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 174.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.8 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 277.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 217.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 277.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 92.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 150.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 280.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 217.8 |
BN (mp-984) | <1 1 1> | <1 0 1> | 277.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 248.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 261.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 217.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 217.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 280.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 342.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 342.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 217.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 217.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 342.2 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 184.9 |
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 |
---|---|---|---|
LiCoO2 (mp-853240) | 0.1819 | 0.037 | 3 |
Li3MnO4 (mp-773369) | 0.1870 | 0.065 | 3 |
Li5Fe11O16 (mp-762692) | 0.1779 | 0.043 | 3 |
Li5Fe11O16 (mp-768075) | 0.1951 | 0.020 | 3 |
LiCoO2 (mp-1097885) | 0.1554 | 0.043 | 3 |
Li4Co3TeO8 (mp-773978) | 0.0827 | 0.050 | 4 |
Li4Ni3TeO8 (mp-773284) | 0.1258 | 0.045 | 4 |
Li4Co3WO8 (mp-769960) | 0.0749 | 0.063 | 4 |
Li4MnCu3O8 (mp-771997) | 0.0544 | 0.278 | 4 |
Li4Fe3SbO8 (mp-780303) | 0.0962 | 0.015 | 4 |
LiTe3 (mp-27466) | 0.3079 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3385 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.3226 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3080 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3342 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5001 | 0.005 | 5 |
Hg (mp-982872) | 0.5066 | 0.020 | 1 |
Sb (mp-632286) | 0.4722 | 0.059 | 1 |
Te (mp-570459) | 0.4798 | 0.044 | 1 |
Te (mp-10654) | 0.5300 | 0.047 | 1 |
Te (mp-105) | 0.4418 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv W_pv O |
Final Energy/Atom-5.6136 eV |
Corrected Energy-106.2781 eV
-106.2781 eV = -89.8168 eV (uncorrected energy) - 10.8430 eV (MP Advanced Correction) - 5.6183 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)