material
SmAgO2
ID:
mp-754110
DOI:
10.17188/1289248
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 OrderingNon-magnetic |
Formation Energy / Atom-2.555 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. |
Density6.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.521 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
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> | <0 0 1> | 220.3 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 236.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 34.8 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 236.5 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 336.2 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 173.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 236.5 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 313.0 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 289.8 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 324.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 150.7 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 347.8 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 229.3 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 236.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 313.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 289.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 313.0 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 127.5 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 220.3 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 150.7 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 183.4 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 79.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 229.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 34.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 197.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 139.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 243.4 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 79.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.0 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.3 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.0 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 162.3 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 79.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 46.4 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 236.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 220.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 359.4 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 158.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 236.5 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 301.4 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 115.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 46.4 |
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 |
|---|---|---|---|
| Ca2BN2F (mp-10233) | 0.6977 | 0.000 | 4 |
| Ca2BHN2 (mp-24266) | 0.7050 | 0.000 | 4 |
| YScO2 (mp-754671) | 0.0842 | 0.043 | 3 |
| GdYO2 (mp-754480) | 0.1011 | 0.089 | 3 |
| SmAgO2 (mp-753226) | 0.0733 | 0.000 | 3 |
| SmYO2 (mp-754502) | 0.0879 | 0.095 | 3 |
| EuAgO2 (mp-756690) | 0.0241 | 0.000 | 3 |
| Eu4LiC3(IN2)3 (mp-638276) | 0.6793 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points68 |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Ag O |
Final Energy/Atom-6.5591 eV |
Corrected Energy-55.2818 eV
-55.2818 eV = -52.4726 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)