material
Sm(AlZn)2
ID:
mp-569657
DOI:
10.17188/1275197
Final Magnetic Moment0.000 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-0.428 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. |
Density5.83 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 |
X-Ray Diffraction
-
Select radiation source:
- 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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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 320.8 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 137.5 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 295.2 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 196.0 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 324.1 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 194.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 156.3 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.7 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 194.5 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 243.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 260.5 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 194.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 229.2 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 277.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 364.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 312.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 364.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 194.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 259.3 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 86.8 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 64.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 320.8 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.9 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 173.6 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.6 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 156.3 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 324.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 194.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 138.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 343.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 312.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 121.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 86.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 191.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 49.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 277.8 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 329.9 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 260.5 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 86.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 191.0 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 329.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 17.4 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Sm(AgGe)2 (mp-972680) | 0.1221 | 0.000 | 3 |
| Pr(AlZn)2 (mp-11846) | 0.0741 | 0.000 | 3 |
| Ce(AgGe)2 (mp-12063) | 0.0987 | 0.000 | 3 |
| Ce(AlZn)2 (mp-3286) | 0.1123 | 0.000 | 3 |
| Nd(AgGe)2 (mp-4229) | 0.1227 | 0.000 | 3 |
| La3Cu4(P2O)2 (mp-6309) | 0.6829 | 0.000 | 4 |
| NaGa4 (mp-454) | 0.0277 | 0.000 | 2 |
| PrAl4 (mp-2336) | 0.1768 | 0.054 | 2 |
| CeAl4 (mp-2289) | 0.1718 | 0.040 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Al Zn |
Final Energy/Atom-3.3798 eV |
Corrected Energy-16.8989 eV
-16.8989 eV = -16.8989 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 609398
Submitted by
User remarks:
- Aluminum samarium zinc (2/1/2)
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)