material
SmSb2
ID:
mp-29647
DOI:
10.17188/1204134
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.786 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 268.2 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 191.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 344.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.3 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 344.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.3 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 111.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 153.3 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 191.6 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 153.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 120.4 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 114.1 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 344.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.3 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.4 |
| C (mp-66) | <1 1 0> | <0 0 1> | 268.2 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 228.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.3 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 344.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.3 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 191.6 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 268.2 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 268.2 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 153.3 |
| LaF3 (mp-905) | <0 0 1> | <0 1 0> | 222.6 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 111.3 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 153.3 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.3 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 344.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 228.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 344.8 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 344.8 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 153.3 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 344.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 268.2 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 191.6 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 191.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 153.3 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 153.3 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 306.5 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 344.8 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 38.3 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 268.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 344.8 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 159.4 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 153.3 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 306.5 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 306.5 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 344.8 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Zr7Sb4 (mp-32967) | 0.6916 | 0.000 | 2 |
| Nd2Te5 (mp-1119) | 0.7017 | 0.000 | 2 |
| Dy5Si4 (mp-542828) | 0.6988 | 0.019 | 2 |
| Er5Si4 (mp-568446) | 0.7023 | 0.022 | 2 |
| Hf5Sb9 (mp-570870) | 0.6659 | 0.000 | 2 |
| Bi4RuBr2 (mp-541772) | 0.6570 | 0.000 | 3 |
| Zr3(SiCu)4 (mp-10244) | 0.7102 | 0.000 | 3 |
| Sm(BiTe2)2 (mp-38292) | 0.6868 | 0.149 | 3 |
| Tm3(CuGe)4 (mp-568519) | 0.7165 | 0.000 | 3 |
| Ho3(CuGe)4 (mp-3683) | 0.7158 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Sb Sm_3 |
Final Energy/Atom-5.1084 eV |
Corrected Energy-61.3011 eV
-61.3011 eV = -61.3011 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 43029
Submitted by
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)