Final Magnetic Moment0.999 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-1.991 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe(CO3)2 + Li2CO3 |
Band Gap1.036 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 141.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 106.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 186.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 247.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 106.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 280.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 123.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 244.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 163.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 186.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 1 0> | 141.9 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 247.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 244.5 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 123.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 106.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 163.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 244.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 141.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 106.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 123.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 213.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 244.5 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 123.9 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 135.5 |
WS2 (mp-224) | <1 1 1> | <0 1 1> | 247.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 244.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 244.5 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 247.9 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 247.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 135.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 280.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 280.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 244.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 141.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 280.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 106.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 213.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 244.5 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 123.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 213.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 106.8 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 213.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 244.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 106.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 106.8 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 186.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 244.5 |
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 |
---|---|---|---|
K10Co4O9 (mp-690511) | 0.5403 | 0.000 | 3 |
K6Fe2O5 (mp-36915) | 0.6586 | 0.619 | 3 |
Mn2BO4 (mp-32009) | 0.5743 | 0.000 | 3 |
Na4ReN3 (mp-10419) | 0.6427 | 0.000 | 3 |
K6Fe2O5 (mp-690524) | 0.6572 | 0.619 | 3 |
Li5Mn(CO3)4 (mp-765023) | 0.4675 | 0.126 | 4 |
Li2Fe(CO3)2 (mp-762005) | 0.4956 | 0.240 | 4 |
LiFe2C2O7 (mp-763471) | 0.5203 | 0.235 | 4 |
LiMnBO3 (mp-769939) | 0.5238 | 0.094 | 4 |
Li6Cr(BO3)3 (mp-772644) | 0.5031 | 0.132 | 4 |
LiMnCO3F2 (mp-767660) | 0.7410 | 0.048 | 5 |
LiCuHCO4 (mp-769201) | 0.6545 | 0.084 | 5 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.6590 | 0.216 | 5 |
TlCuHCO4 (mp-733590) | 0.7045 | 0.046 | 5 |
Na3BiAsCO7 (mp-754871) | 0.7199 | 0.097 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv C O |
Final Energy/Atom-6.6787 eV |
Corrected Energy-629.7272 eV
Uncorrected energy = -587.7272 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -629.7272 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)