Final Magnetic Moment0.008 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-0.245 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3InSb2 + Sb + InSb |
Band Gap0.692 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 243.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 166.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 228.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 121.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 166.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 228.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 243.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 228.0 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 243.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 121.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 228.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 121.8 |
Si (mp-149) | <1 1 0> | <1 0 1> | 166.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 228.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 114.0 |
C (mp-48) | <1 1 0> | <1 0 1> | 166.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 243.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 121.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 114.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 243.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 121.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 121.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 121.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 243.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 121.8 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 228.0 |
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 |
---|---|---|---|
Na2Al2As3 (mp-17473) | 0.4774 | 0.000 | 3 |
Na2Al2Sb3 (mp-30039) | 0.4260 | 0.000 | 3 |
Ca3AlAs3 (mp-17186) | 0.5543 | 0.000 | 3 |
Li3FeS3 (mp-768214) | 0.5349 | 0.227 | 3 |
Na2Ga2As3 (mp-15431) | 0.4180 | 0.000 | 3 |
SrLi4NiO4 (mp-778288) | 0.4731 | 0.263 | 4 |
BaLi4NiO4 (mp-776790) | 0.5288 | 0.105 | 4 |
Li7Co(OF)3 (mp-763913) | 0.5080 | 0.101 | 4 |
Li8MnO5F (mp-767026) | 0.5513 | 0.027 | 4 |
Li8VO5F (mp-765837) | 0.5476 | 0.049 | 4 |
MgSi2 (mp-1073316) | 0.6073 | 0.221 | 2 |
MgSi2 (mp-1073409) | 0.5668 | 0.203 | 2 |
Mg2Si3 (mp-1073438) | 0.5957 | 0.263 | 2 |
Mg5Si9 (mp-1075658) | 0.5678 | 0.198 | 2 |
Mg5Si9 (mp-1075724) | 0.4702 | 0.253 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv In_d Sb |
Final Energy/Atom-3.1761 eV |
Corrected Energy-182.4672 eV
Uncorrected energy = -177.8592 eV
Composition-based energy adjustment (-0.192 eV/atom x 24.0 atoms) = -4.6080 eV
Corrected energy = -182.4672 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)