Final Magnetic Moment0.004 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-0.385 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa8SnSb4 + KSnSb + KSb |
Band Gap0.405 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 249.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 233.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 185.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 146.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 233.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 146.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 137.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 -1> | 185.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 155.5 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 124.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 249.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 233.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 310.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 310.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 249.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 310.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 137.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 146.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 198.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 233.2 |
LaF3 (mp-905) | <1 1 0> | <1 1 -1> | 185.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 146.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 137.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 146.3 |
InP (mp-20351) | <1 1 1> | <1 0 -1> | 124.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 155.5 |
Au (mp-81) | <1 1 0> | <1 0 0> | 146.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 310.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 233.2 |
C (mp-48) | <1 1 0> | <1 0 1> | 198.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 233.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 233.2 |
WSe2 (mp-1821) | <1 0 0> | <1 0 -1> | 249.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 155.5 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 310.9 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 233.2 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 -1> | 249.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 233.2 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 157.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 310.9 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 198.4 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 233.2 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 310.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 -1> | 185.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 198.4 |
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 |
---|---|---|---|
Na5SnAs3 (mp-5248) | 0.2254 | 0.000 | 3 |
Na3InP2 (mp-21577) | 0.3180 | 0.000 | 3 |
Na3InAs2 (mp-21622) | 0.3477 | 0.000 | 3 |
Na5SnP3 (mp-18317) | 0.2288 | 0.000 | 3 |
Na5HfAs3 (mp-541236) | 0.3259 | 0.000 | 3 |
Na2LiGaAs2 (mp-9722) | 0.4451 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.4391 | 0.000 | 4 |
K3Na2SnAs3 (mp-18447) | 0.4563 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.4106 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.4504 | 0.000 | 4 |
CaH2 (mp-23713) | 0.5116 | 0.000 | 2 |
SrH2 (mp-23714) | 0.5167 | 0.000 | 2 |
MgSi (mp-1073716) | 0.5234 | 0.181 | 2 |
Yb2Ge (mp-1694) | 0.5415 | 0.000 | 2 |
BaH2 (mp-23715) | 0.5424 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Sn_d Sb |
Final Energy/Atom-2.9118 eV |
Corrected Energy-107.1306 eV
Uncorrected energy = -104.8266 eV
Composition-based energy adjustment (-0.192 eV/atom x 12.0 atoms) = -2.3040 eV
Corrected energy = -107.1306 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)