material
ErAg2
ID:
mp-30339
DOI:
10.17188/1204755
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 OrderingUnknown |
Formation Energy / Atom-0.333 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. |
Density9.94 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 48.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 145.5 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 240.1 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 242.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 41.7 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 137.2 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 242.5 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 194.8 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 148.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 125.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 240.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.6 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 242.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 167.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 291.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 83.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 205.8 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 145.5 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 125.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 250.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 333.9 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 242.5 |
| KCl (mp-23193) | <1 1 1> | <1 1 0> | 145.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 111.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 111.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 347.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 180.9 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.6 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 339.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 125.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 252.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 111.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 111.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 205.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 320.0 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 250.5 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 264.4 |
| LiF (mp-1138) | <1 1 0> | <1 1 1> | 252.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 347.9 |
| Te2W (mp-22693) | <0 0 1> | <1 1 1> | 201.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.1 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.5 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 333.1 |
| YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 252.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ZrAu2 (mp-1018103) | 0.0504 | 0.000 | 2 |
| HoAg2 (mp-2120) | 0.0359 | 0.000 | 2 |
| TmAg2 (mp-30359) | 0.0368 | 0.000 | 2 |
| YAg2 (mp-999544) | 0.0676 | 0.000 | 2 |
| ReSi2 (mp-12605) | 0.0498 | 0.130 | 2 |
| LaSb2Au (mp-675224) | 0.6057 | 0.268 | 3 |
| Pa (mp-62) | 0.1793 | 0.023 | 1 |
| Sc (mp-601273) | 0.6239 | 0.125 | 1 |
| Hg (mp-569289) | 0.7206 | 0.008 | 1 |
| Sn (mp-55) | 0.3467 | 0.055 | 1 |
| Pr (mp-568938) | 0.6499 | 0.093 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Ag Er_3 |
Final Energy/Atom-3.7436 eV |
Corrected Energy-11.2308 eV
-11.2308 eV = -11.2308 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 605097
- 605091
- 58252
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)