Final Magnetic Moment0.590 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-1.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.141 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. |
Density2.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo9S8 + Co3S4 + Na2S |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 246.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 308.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 308.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 308.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 277.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 254.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 246.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 277.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 246.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 277.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 246.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 246.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 206.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 308.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 106.8 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 277.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 206.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 106.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 123.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 184.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 246.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 246.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.8 |
BN (mp-984) | <1 1 1> | <1 0 1> | 277.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 68.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 213.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 246.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 206.4 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 254.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 213.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 206.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 68.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 123.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 275.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 308.3 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 184.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 123.3 |
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 |
---|---|---|---|
Na6FeS4 (mp-9266) | 0.0652 | 0.165 | 3 |
K6HgS4 (mp-5114) | 0.1113 | 0.000 | 3 |
Na6CoSe4 (mp-3017) | 0.0891 | 0.045 | 3 |
Na6FeSe4 (mp-15071) | 0.1311 | 0.151 | 3 |
Na6CoS4 (mp-557647) | 0.0268 | 0.141 | 3 |
Na3Sr3AlP4 (mp-41095) | 0.3858 | 0.000 | 4 |
La4S3NCl3 (mp-559256) | 0.4267 | 0.000 | 4 |
Na3Sr3GaP4 (mp-10096) | 0.4013 | 0.000 | 4 |
Na3Sr3GaAs4 (mp-10097) | 0.4059 | 0.000 | 4 |
Na3Ca3AlAs4 (mp-15572) | 0.3189 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.6667 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Co S |
Final Energy/Atom-3.6862 eV |
Corrected Energy-85.1211 eV
Uncorrected energy = -81.0971 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -85.1211 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)