Final Magnetic Moment3.000 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-2.707 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Cr2O3 |
Band Gap2.576 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 MauguinP21/c [14] |
Hall-P 2ybc |
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> | 300.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 300.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 300.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 281.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 337.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 82.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 225.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 300.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 60.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 125.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 180.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 109.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 281.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 218.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 245.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 180.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 246.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 251.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 180.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 281.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 281.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 109.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 109.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 218.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 60.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 300.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 300.1 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 281.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 300.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 180.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 60.0 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 246.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 60.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 109.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 82.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 1> | 164.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 300.1 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 122.7 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 109.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 337.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 218.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 281.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 246.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 246.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 120.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 245.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 180.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 109.0 |
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 |
---|---|---|---|
MnGeO3 (mp-643577) | 0.4956 | 0.028 | 3 |
Mn2PO5 (mp-771449) | 0.4896 | 1.293 | 3 |
Fe3(SiO4)2 (mp-31859) | 0.4821 | 0.172 | 3 |
Ni4P2O9 (mp-771899) | 0.5000 | 0.037 | 3 |
Fe19(SiO4)12 (mp-775380) | 0.4693 | 0.542 | 3 |
LiVSiO4 (mp-767472) | 0.4331 | 0.063 | 4 |
Li2VSi2O7 (mp-766988) | 0.4476 | 0.061 | 4 |
ZnCoSiO5 (mvc-3231) | 0.4485 | 0.162 | 4 |
VInCuO5 (mp-640894) | 0.4339 | 0.045 | 4 |
LiFe4(PO4)3 (mp-540020) | 0.4593 | 0.197 | 4 |
Fe21O32 (mp-698578) | 0.7473 | 0.195 | 2 |
Fe43O64 (mp-705779) | 0.7450 | 0.120 | 2 |
Fe5O8 (mp-543082) | 0.7397 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.7221 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.7077 | 0.000 | 2 |
Li4V2Si(PO6)2 (mp-770503) | 0.4609 | 0.109 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4523 | 0.077 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.4739 | 0.258 | 5 |
Li4V2Si(PO6)2 (mp-778895) | 0.4420 | 0.123 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.4879 | 0.024 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.5721 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6203 | 0.080 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5597 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5742 | 0.778 | 6 |
Li4Co2Ni3Sn(PO4)6 (mp-776757) | 0.6177 | 0.139 | 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-7.2716 eV |
Corrected Energy-445.1883 eV
Uncorrected energy = -407.2123 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.999 eV/atom x 8.0 atoms) = -15.9920 eV
Corrected energy = -445.1883 eV
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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)