Final Magnetic Moment1.000 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-2.113 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.178 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6CoO4 + LiF |
Band Gap2.208 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 1 0> | 307.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 307.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 307.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 123.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 246.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 121.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 184.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 307.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 274.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 307.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 274.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 61.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 307.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 184.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 61.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 105.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 184.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 210.3 |
C (mp-66) | <1 0 0> | <0 1 0> | 307.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 61.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 184.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 184.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 55.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 329.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 210.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 184.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 165.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 55.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 219.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 307.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 307.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 247.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 246.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 165.0 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 247.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 219.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.3 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 247.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 61.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 105.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 184.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 55.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 210.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YMoO3 (mvc-3769) | 0.4834 | 0.300 | 3 |
HoErO3 (mp-770415) | 0.4614 | 0.093 | 3 |
YHoO3 (mp-768889) | 0.4565 | 0.089 | 3 |
DyYO3 (mp-768333) | 0.4473 | 0.097 | 3 |
DyHoO3 (mp-768145) | 0.4613 | 0.090 | 3 |
Li8MnO5F (mp-767793) | 0.5562 | 0.194 | 4 |
Li8Mn(O2F)2 (mp-763831) | 0.1542 | 0.264 | 4 |
Li8NiO5F (mp-764727) | 0.5204 | 0.040 | 4 |
Li8CoO5F (mp-781501) | 0.5232 | 0.121 | 4 |
Li8Fe(O2F)2 (mp-764527) | 0.4190 | 0.315 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-4.8016 eV |
Corrected Energy-154.6685 eV
Uncorrected energy = -144.0485 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -154.6685 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)