Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.939 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2LiNb6(PO8)3 |
Band Gap2.236 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 0> | 142.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 246.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 114.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 163.5 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 229.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 246.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 246.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 246.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 164.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 246.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 246.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 246.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 141.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 246.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 246.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 229.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 246.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 164.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 246.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 246.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 246.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 141.3 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 114.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 246.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 246.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 246.6 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 246.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 164.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 229.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 141.3 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 0> | 114.8 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 141.3 |
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 |
---|---|---|---|
MgV3O8 (mp-767796) | 0.6598 | 0.010 | 3 |
Lu2P4O13 (mp-780377) | 0.6666 | 0.028 | 3 |
Li2Cr4O13 (mp-772323) | 0.6918 | 0.021 | 3 |
Cr2P4O13 (mp-562181) | 0.6879 | 0.011 | 3 |
MgV3O8 (mp-705857) | 0.6500 | 0.009 | 3 |
LiPW4O13 (mp-763467) | 0.5804 | 0.052 | 4 |
NaFe2(MoO4)3 (mp-567233) | 0.5529 | 0.195 | 4 |
LiZr2(PO4)3 (mp-773074) | 0.5990 | 0.032 | 4 |
LiV(PO4)2 (mp-32471) | 0.5735 | 0.066 | 4 |
NaFe4(MoO4)5 (mp-566375) | 0.6003 | 0.003 | 4 |
Li9Nb10Cr6(PO4)24 (mp-851292) | 0.6686 | 0.031 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.6077 | 0.013 | 5 |
Rb2NaNb6(PO8)3 (mp-677731) | 0.6474 | 0.000 | 5 |
K2LiTa6(PO8)3 (mp-684817) | 0.2258 | 0.000 | 5 |
K2LiNb6(PO8)3 (mp-695505) | 0.0537 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Li_sv Nb_pv P O |
Final Energy/Atom-8.0188 eV |
Corrected Energy-611.0620 eV
-611.0620 eV = -577.3521 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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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)