Final Magnetic Moment0.141 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-1.646 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.280 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + Li2CO3 |
Band Gap2.616 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 270.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 264.3 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 151.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 105.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 52.9 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 226.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 166.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 277.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 264.3 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 332.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 273.5 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 151.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 270.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 272.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 151.0 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 332.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 264.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 226.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 218.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 264.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 264.3 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 328.2 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 277.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 218.8 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 226.6 |
BN (mp-984) | <1 0 0> | <1 1 0> | 270.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 264.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 159.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 317.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 211.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 273.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 264.3 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 153.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 212.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 270.6 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 270.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 270.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 264.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 264.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 218.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 218.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 273.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 151.0 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 273.5 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 273.5 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 218.8 |
Mg (mp-153) | <1 1 1> | <1 0 -1> | 328.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 -1> | 218.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 211.5 |
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 |
---|---|---|---|
Mn2BO4 (mp-32009) | 0.7261 | 0.000 | 3 |
Fe2BO4 (mp-566717) | 0.6659 | 0.502 | 3 |
Fe2BO4 (mp-735500) | 0.6977 | 0.502 | 3 |
Fe2BO4 (mp-505613) | 0.7214 | 0.007 | 3 |
Fe2BO4 (mp-565898) | 0.7226 | 0.007 | 3 |
LiNi2(CO4)2 (mp-762426) | 0.5895 | 0.546 | 4 |
LiCo2(CO3)3 (mp-763537) | 0.6344 | 0.178 | 4 |
Li2V(CO3)2 (mp-765113) | 0.6022 | 0.141 | 4 |
Li2V(CO3)2 (mp-765106) | 0.6273 | 0.095 | 4 |
LiCoCO4 (mp-763148) | 0.6044 | 0.076 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.6979 | 0.216 | 5 |
Li3Mn2C3O9F (mp-767835) | 0.6708 | 0.049 | 5 |
Na6Ca3MnC6(O9F)2 (mp-767841) | 0.7468 | 0.027 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co C O |
Final Energy/Atom-6.6568 eV |
Corrected Energy-231.9366 eV
Uncorrected energy = -213.0186 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -231.9366 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)