material
Sm(SiAu)2
ID:
mp-13466
DOI:
10.17188/1189606
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-0.600 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. |
Density10.43 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | 166.8 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 62.8 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 125.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 222.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 222.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 327.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 166.8 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 327.5 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 144.4 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 133.3 |
| GaN (mp-804) | <1 0 1> | <1 1 1> | 131.0 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 240.6 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 148.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 111.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 222.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 333.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.5 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 166.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 240.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 336.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 336.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 240.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 259.5 |
| InAs (mp-20305) | <1 1 1> | <1 0 1> | 192.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 288.8 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 336.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 92.7 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 88.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 129.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 355.3 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 336.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 296.5 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 310.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 310.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 278.0 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 133.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 166.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 278.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 55.6 |
| Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 188.4 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 92.7 |
| Ag (mp-124) | <1 1 0> | <1 1 1> | 196.5 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 310.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| K2LiInAs2 (mp-505431) | 0.6851 | 0.000 | 4 |
| La3Cu4(P2O)2 (mp-6309) | 0.6236 | 0.000 | 4 |
| ThZn4 (mp-536) | 0.0733 | 0.000 | 2 |
| CaGa4 (mp-1976) | 0.1699 | 0.000 | 2 |
| SrGa4 (mp-1827) | 0.0658 | 0.000 | 2 |
| EuGa4 (mp-21884) | 0.0560 | 0.000 | 2 |
| BaIn4 (mp-22687) | 0.0766 | 0.000 | 2 |
| Dy(SiAu)2 (mp-2954) | 0.0411 | 0.000 | 3 |
| Pu(SiAu)2 (mp-541381) | 0.0300 | 0.000 | 3 |
| Er(SiPd)2 (mp-3218) | 0.0415 | 0.000 | 3 |
| Sr(SiAg)2 (mp-7880) | 0.0253 | 0.000 | 3 |
| Nd(SiAu)2 (mp-5057) | 0.0280 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Si Sm_3 Au |
Final Energy/Atom-5.0233 eV |
Corrected Energy-25.1167 eV
-25.1167 eV = -25.1167 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 52675
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)