Final Magnetic Moment2.000 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-2.871 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + SiO2 + Li2CrO4 + Cr2O3 |
Band Gap0.937 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 235.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 102.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 115.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 235.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 235.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 141.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 102.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 205.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 172.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 233.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 172.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 314.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 235.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 235.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 235.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 314.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 235.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 233.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 235.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 235.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 141.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 314.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 235.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 314.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 314.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 258.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 314.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 314.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 205.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 314.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 314.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 314.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 141.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 258.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 258.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 258.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 102.6 |
C (mp-66) | <1 1 0> | <1 1 -1> | 144.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 258.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 314.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 235.5 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 235.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 235.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 235.5 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 314.0 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 205.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 205.2 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 258.7 |
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 |
---|---|---|---|
V5FeO12 (mp-777454) | 0.5133 | 0.069 | 3 |
CrFeO4 (mp-769919) | 0.5498 | 0.129 | 3 |
V2CrO6 (mp-772127) | 0.5420 | 0.097 | 3 |
V5CoO12 (mp-761587) | 0.5266 | 0.060 | 3 |
V5CrO12 (mp-776198) | 0.4623 | 0.072 | 3 |
Li2FeSi4O11 (mp-762714) | 0.2759 | 0.091 | 4 |
Li2VSi4O11 (mp-761317) | 0.1904 | 0.050 | 4 |
Li2MnSi4O11 (mp-850760) | 0.1939 | 0.090 | 4 |
NaFe4(MoO4)5 (mp-566375) | 0.4980 | 0.001 | 4 |
LiCo2(PO4)3 (mp-777028) | 0.5203 | 0.120 | 4 |
Li2MnV(PO4)3 (mp-771376) | 0.5015 | 0.025 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.5386 | 0.035 | 5 |
Li2MnV(PO4)3 (mp-770134) | 0.5118 | 0.024 | 5 |
Li2MnV(PO4)3 (mp-770055) | 0.5408 | 0.026 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.5271 | 0.022 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6489 | 0.054 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.6596 | 0.195 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6464 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6584 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6826 | 0.330 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-7.3078 eV |
Corrected Energy-282.5554 eV
-282.5554 eV = -263.0790 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction) - 4.0260 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)