Final Magnetic Moment3.027 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-2.323 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3(PO4)2 + LiPO3 |
Band Gap2.818 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 233.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 292.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 263.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 110.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 313.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 176.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 264.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 156.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 176.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 227.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 313.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 235.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 233.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 313.7 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 220.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 220.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 175.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 220.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 227.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 227.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 313.7 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 220.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 220.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 263.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 175.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 227.6 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 102.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 264.0 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 204.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 292.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 220.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 227.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 313.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 227.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 110.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 200.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 131.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 233.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 303.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 197.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 292.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 220.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 233.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 328.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 220.8 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 200.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 233.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 328.8 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.4007 | 0.038 | 3 |
MgSiO3 (mp-557803) | 0.3878 | 0.031 | 3 |
MgSiO3 (mp-1020125) | 0.4170 | 0.029 | 3 |
MgSiO3 (mp-1020124) | 0.3845 | 0.028 | 3 |
MgSiO3 (mp-1020123) | 0.3723 | 0.039 | 3 |
Li2Mn3(P2O7)2 (mp-31985) | 0.2293 | 0.009 | 4 |
Li2Ni3(P2O7)2 (mp-32373) | 0.0886 | 0.026 | 4 |
Li2V3(P2O7)2 (mp-32435) | 0.2078 | 0.023 | 4 |
CaTi(SiO3)2 (mvc-6468) | 0.3014 | 0.222 | 4 |
Li2Fe3(P2O7)2 (mp-31833) | 0.2104 | 0.213 | 4 |
CrO2 (mvc-11581) | 0.6951 | 0.351 | 2 |
VO2 (mp-777469) | 0.7369 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6594 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6461 | 0.387 | 2 |
Li3MnV(PO4)3 (mp-772102) | 0.4511 | 0.145 | 5 |
Li3MnV(PO4)3 (mp-779876) | 0.4137 | 0.219 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.4251 | 0.000 | 5 |
Li3MnV(PO4)3 (mp-780675) | 0.4605 | 0.222 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.4392 | 0.018 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.5558 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5411 | 0.080 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5577 | 0.041 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5459 | 1.367 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5472 | 0.778 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5262 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.6972 eV |
Corrected Energy-337.1367 eV
Uncorrected energy = -308.0727 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.638 eV/atom x 6.0 atoms) = -9.8280 eV
Corrected energy = -337.1367 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)