Final Magnetic Moment0.020 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-2.333 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density2.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2O + Li4SiO4 + NiO |
Band Gap2.540 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 Group2/m |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 221.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 253.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 158.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 285.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 348.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 221.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 221.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 253.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 253.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 285.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 285.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 316.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 221.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 285.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 95.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 183.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 158.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 253.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 348.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 253.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 348.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 285.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 285.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 253.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 348.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 348.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 285.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 253.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 316.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 95.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 221.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 153.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 253.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 348.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 253.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 348.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 221.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 221.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 285.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 95.0 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 190.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 95.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 221.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 153.6 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 180.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 126.7 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 190.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 221.7 |
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 |
---|---|---|---|
Na10Mn2O9 (mp-778825) | 0.7038 | 0.069 | 3 |
Li4SiO4 (mp-685863) | 0.6799 | 0.058 | 3 |
Na4CoO4 (mp-764107) | 0.7420 | 0.088 | 3 |
Na4NiO4 (mp-779378) | 0.7139 | 0.115 | 3 |
Mg3(PO4)2 (mp-554171) | 0.7473 | 0.030 | 3 |
Li10Cr(SiO5)2 (mp-767255) | 0.2135 | 0.109 | 4 |
Li10Co(SiO5)2 (mp-763575) | 0.2082 | 0.072 | 4 |
Li10Cu(SiO5)2 (mp-756983) | 0.2512 | 0.056 | 4 |
Li10Fe(SiO5)2 (mp-762565) | 0.1786 | 0.199 | 4 |
Li10Mn(SiO5)2 (mp-849242) | 0.2346 | 0.162 | 4 |
Li2NiPO4F (mp-566629) | 0.6896 | 0.030 | 5 |
Y4Mn13Si2(SbO14)2 (mvc-9485) | 0.7103 | 0.079 | 5 |
Y4V13Si2(SbO14)2 (mvc-9516) | 0.6928 | 0.299 | 5 |
Y4Fe13Si2(SbO14)2 (mvc-9713) | 0.6952 | 0.656 | 5 |
Y4Ti13Si2(SbO14)2 (mvc-9261) | 0.6600 | 0.413 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Si Ni_pv O |
Final Energy/Atom-5.6374 eV |
Corrected Energy-277.6952 eV
-277.6952 eV = -259.3214 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 4.3280 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)