Final Magnetic Moment0.012 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-1.477 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4(CoO2)7 + Na(CoO2)3 |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.001 | 110.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.011 | 309.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.013 | 64.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.014 | 302.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.014 | 357.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.015 | 110.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.016 | 275.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.017 | 192.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.024 | 267.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.027 | 247.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.029 | 247.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.035 | 209.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.036 | 257.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.038 | 64.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 0.041 | 169.9 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.042 | 267.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.042 | 330.4 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.047 | 209.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.048 | 357.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.052 | 357.9 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 0.053 | 254.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.056 | 254.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.057 | 64.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.057 | 254.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.057 | 64.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.058 | 220.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.059 | 357.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.062 | 110.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.064 | 137.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.068 | 69.9 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 0.068 | 277.6 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.070 | 254.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.070 | 321.3 |
BN (mp-984) | <1 1 1> | <0 1 1> | 0.070 | 309.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.073 | 257.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.075 | 357.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.078 | 178.6 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.079 | 178.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.080 | 128.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.081 | 302.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.082 | 185.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.084 | 330.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.084 | 321.3 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.085 | 192.7 |
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 0.086 | 185.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.088 | 64.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.090 | 247.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.092 | 357.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 0.094 | 185.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.096 | 254.8 |
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 |
---|---|---|---|
Na(NiO2)2 (mp-764934) | 0.1967 | 0.002 | 3 |
BaCr2O4 (mp-561864) | 0.1458 | 0.000 | 3 |
SrCr2O4 (mp-562321) | 0.2225 | 0.000 | 3 |
SrCr2O4 (mp-647134) | 0.2251 | 0.000 | 3 |
BaCr2O4 (mp-615701) | 0.1460 | 0.000 | 3 |
LiMn3(O2F)2 (mp-767123) | 0.5825 | 0.093 | 4 |
NaTiFeO4 (mp-648745) | 0.5812 | 0.214 | 4 |
Na2Cu2TeO6 (mp-551283) | 0.6143 | 0.005 | 4 |
Mg2AgWO6 (mvc-5923) | 0.6124 | 0.088 | 4 |
Li2VOF3 (mp-767622) | 0.5323 | 0.092 | 4 |
Pb3O4 (mp-636813) | 0.5880 | 0.038 | 2 |
U2S3 (mp-672690) | 0.6345 | 0.194 | 2 |
Sr4N3 (mp-685023) | 0.6663 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.6553 | 0.268 | 2 |
Yb2S3 (mp-619061) | 0.6488 | 0.503 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.7461 | 0.225 | 5 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.7449 | 0.311 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.7162 | 0.036 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.7050 | 0.076 | 5 |
Li4CrFe(WO6)2 (mp-770069) | 0.7368 | 0.174 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co O |
Final Energy/Atom-5.5865 eV |
Corrected Energy-180.5183 eV
Uncorrected energy = -156.4223 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV
Corrected energy = -180.5183 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)