Final Magnetic Moment1.025 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-2.360 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiSO5 + TiO2 + Li2SO4 + Cr5O12 + O2 |
Band Gap0.960 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 239.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 237.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 208.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 78.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 159.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 277.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 236.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 282.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 277.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 250.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 322.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 277.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 236.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 258.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 141.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 322.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 236.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 250.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 239.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 277.5 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 239.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 157.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 314.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 277.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 258.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 258.0 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 138.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 236.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 282.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 236.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 215.9 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 131.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 278.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 236.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 258.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 239.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 258.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 282.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 322.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 277.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 322.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 193.5 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 212.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 236.2 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.5476 | 0.001 | 3 |
FeSiO3 (mp-650392) | 0.5692 | 0.821 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.5428 | 0.001 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.5555 | 0.065 | 3 |
Cr6P7O24 (mp-705405) | 0.5757 | 0.021 | 3 |
LiMn(SO4)2 (mp-774039) | 0.4726 | 0.021 | 4 |
LiCoP2O7 (mp-31555) | 0.4744 | 0.055 | 4 |
LiCo(SO4)2 (mp-774464) | 0.4610 | 0.080 | 4 |
Li2V(PO4)2 (mp-699314) | 0.4603 | 0.056 | 4 |
LiVP2O7 (mp-32411) | 0.4712 | 0.004 | 4 |
LiMnV(PO4)3 (mp-770132) | 0.4239 | 0.041 | 5 |
Li2MnV(PO4)3 (mp-770055) | 0.4453 | 0.030 | 5 |
Li3MnV(PO4)3 (mp-770984) | 0.4343 | 0.186 | 5 |
Li3MnV(PO4)3 (mp-770222) | 0.4389 | 0.051 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.3635 | 0.216 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5706 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4527 | 0.331 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6547 | 0.075 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6553 | 0.072 | 6 |
Ca2Al2FeSi3HO13 (mp-743780) | 0.6408 | 0.091 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6296 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Cr_pv S O |
Final Energy/Atom-6.9339 eV |
Corrected Energy-274.5065 eV
-274.5065 eV = -249.6221 eV (uncorrected energy) - 18.8453 eV (MP Anion Correction) - 6.0390 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)