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-2.385 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Si(NiO2)2 + Li2SiO3 |
Band Gap3.726 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/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 195.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 341.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 341.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 341.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 195.3 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 224.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 183.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 224.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 260.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 149.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 149.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 260.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 341.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 292.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 86.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 183.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 176.4 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 183.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 149.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 341.7 |
Mg (mp-153) | <1 1 1> | <1 1 -1> | 181.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 274.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 298.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 149.4 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 173.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 341.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 181.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 341.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 146.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 341.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 224.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 298.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 274.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 244.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 146.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 341.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 195.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 298.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 341.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 195.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 146.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 244.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 97.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 176.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 292.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 146.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 244.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 341.7 |
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 |
---|---|---|---|
Li7Fe3O8 (mp-771503) | 0.6191 | 0.100 | 3 |
Ca2In2O5 (mp-769778) | 0.5884 | 0.057 | 3 |
Na6Ti2O7 (mp-777423) | 0.6033 | 0.020 | 3 |
Ca2Fe2O5 (mp-25750) | 0.5757 | 0.000 | 3 |
Ba2La2O5 (mp-768263) | 0.5226 | 0.051 | 3 |
Li2Mn3Si3O10 (mp-767709) | 0.3076 | 0.016 | 4 |
Na2Cd3Si3O10 (mp-6078) | 0.5241 | 0.000 | 4 |
Li2V3Si3O10 (mp-767778) | 0.2423 | 0.030 | 4 |
Li2Fe3Si3O10 (mp-761644) | 0.2359 | 0.027 | 4 |
Li2Cr3Si3O10 (mp-761642) | 0.5172 | 0.043 | 4 |
Li5Mn3Cr(PO4)4 (mp-764909) | 0.5612 | 0.092 | 5 |
Li2CrPO4F (mp-770894) | 0.5618 | 0.154 | 5 |
Li5VP2(O4F)2 (mp-568287) | 0.4334 | 0.006 | 5 |
Li4V3Fe2Ni3O16 (mp-780933) | 0.4839 | 0.105 | 5 |
Li4V3Co2Sn3O16 (mp-778284) | 0.5743 | 0.097 | 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-6.4624 eV |
Corrected Energy-259.6772 eV
-259.6772 eV = -232.6474 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 12.9840 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)