Final Magnetic Moment7.032 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.145 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNbO3 + Li2CrO4 + Cr2O3 + CuO |
Band Gap0.000 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 234.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 171.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 242.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 306.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 171.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 161.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 57.1 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 259.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 242.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 171.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 259.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 161.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 306.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 306.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 171.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 285.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 234.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 342.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 171.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.2 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 260.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 228.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 260.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 228.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 204.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 259.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 161.7 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 204.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 57.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 234.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 161.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 285.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 80.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 244.9 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 228.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 242.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 183.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 228.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 285.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 306.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 306.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 342.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 183.7 |
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 |
---|---|---|---|
Mg(WO2)2 (mvc-5978) | 0.3982 | 0.408 | 3 |
Mg(MoO2)2 (mvc-6124) | 0.3512 | 0.200 | 3 |
Ca(WO2)2 (mvc-10243) | 0.4252 | 0.458 | 3 |
CaMn2O4 (mvc-10378) | 0.3907 | 0.628 | 3 |
Ca(FeO2)2 (mvc-10385) | 0.3779 | 1.056 | 3 |
Li4Nb3Fe5O16 (mp-770110) | 0.2698 | 0.078 | 4 |
Li4Mn5Nb3O16 (mp-773388) | 0.2959 | 0.724 | 4 |
Li4Co3Sb5O16 (mp-770677) | 0.2897 | 0.057 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.2752 | 0.230 | 4 |
Li4Co5Te3O16 (mp-781593) | 0.2700 | 0.101 | 4 |
Si3N4 (mp-641539) | 0.6599 | 0.288 | 2 |
P4Ru (mp-27173) | 0.6925 | 0.000 | 2 |
Ge3N4 (mp-641541) | 0.6235 | 0.208 | 2 |
Fe3O4 (mp-650112) | 0.6774 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.6939 | 0.781 | 2 |
Li4Mn2Co3Te3O16 (mp-767658) | 0.2106 | 0.085 | 5 |
Li4Fe2Ni3Sb3O16 (mp-764048) | 0.2534 | 0.045 | 5 |
Li4Mn3Nb2Co3O16 (mp-763519) | 0.2548 | 0.072 | 5 |
Li4Cu3Ni3(WO8)2 (mp-773508) | 0.2580 | 0.038 | 5 |
Li4Nb3Co3(SnO8)2 (mp-776854) | 0.2597 | 0.214 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Cr_pv Cu_pv O |
Final Energy/Atom-6.8227 eV |
Corrected Energy-208.0257 eV
Uncorrected energy = -191.0367 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -208.0257 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)