Final Magnetic Moment0.000 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-1.892 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoSO4 + Li2S2O7 + O2 |
Band Gap0.658 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 326.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 301.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 221.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 221.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 180.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 221.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 301.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 326.5 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 223.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 301.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 101.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 261.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 235.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 261.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 195.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 148.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 261.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 265.2 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 223.3 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 223.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 148.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 326.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 148.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 301.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 221.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 148.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 65.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 295.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 261.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 180.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 295.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 180.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 198.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 326.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 326.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 301.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 130.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 241.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 221.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 241.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 202.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 241.2 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 223.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 295.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 241.2 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 101.3 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 101.3 |
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 |
---|---|---|---|
PRhO4 (mp-28870) | 0.4536 | 0.000 | 3 |
Cr3(P2O7)2 (mp-569271) | 0.3226 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.3195 | 0.001 | 3 |
CrPO4 (mp-19401) | 0.4284 | 0.000 | 3 |
P4W3O14 (mvc-1031) | 0.3846 | 0.315 | 3 |
LiMn(SO4)2 (mp-774039) | 0.2621 | 0.021 | 4 |
LiCr(SO4)2 (mp-776761) | 0.1447 | 0.019 | 4 |
LiV(SO4)2 (mp-772380) | 0.1491 | 0.000 | 4 |
LiFe(SO4)2 (mp-772366) | 0.0988 | 0.018 | 4 |
LiNi(SO4)2 (mp-777013) | 0.1491 | 0.043 | 4 |
Cr5O12 (mp-19575) | 0.6883 | 0.142 | 2 |
VO2 (mvc-6918) | 0.7409 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6421 | 0.387 | 2 |
Li2MgCr3(SO4)6 (mp-774307) | 0.2132 | 0.279 | 5 |
LiZnCr3(SO4)6 (mp-769549) | 0.2499 | 0.010 | 5 |
LiCr3Ni(SO4)6 (mp-767547) | 0.2702 | 0.008 | 5 |
Li2ZnCr3(SO4)6 (mp-774007) | 0.2136 | 0.056 | 5 |
Li2Cr3Ni(SO4)6 (mp-772687) | 0.1976 | 0.304 | 5 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.5520 | 0.059 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.3132 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5361 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4484 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.3202 | 0.041 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5916 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co S O |
Final Energy/Atom-5.8962 eV |
Corrected Energy-238.7199 eV
-238.7199 eV = -212.2622 eV (uncorrected energy) - 20.8357 eV (MP Anion Correction) - 5.6220 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)