material
ZrAg2
ID:
mp-1008601
DOI:
10.17188/1325081
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-0.047 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density8.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg + ZrAg |
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] |
|---|---|---|---|
| C (mp-48) | <0 0 1> | <0 0 1> | 64.1 |
| C (mp-48) | <1 0 0> | <1 0 0> | 129.8 |
| C (mp-48) | <1 0 1> | <0 0 1> | 166.6 |
| C (mp-48) | <1 1 0> | <0 0 1> | 269.2 |
| C (mp-48) | <1 1 1> | <0 0 1> | 269.2 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 292.0 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 292.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 166.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 76.9 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 142.9 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 104.7 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 115.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 115.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 346.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 162.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 227.1 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 137.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 137.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.6 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 192.3 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 227.1 |
| KCl (mp-23193) | <1 1 1> | <1 0 0> | 292.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.0 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 104.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 279.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 320.5 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 69.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 205.1 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 320.5 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 307.7 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 69.8 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 162.2 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 174.4 |
| CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 91.8 |
| CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 238.2 |
| CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 91.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 166.6 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.5 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 292.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| GdAg2 (mp-19783) | 0.2042 | 0.000 | 2 |
| ZrPd2 (mp-1018102) | 0.2267 | 0.006 | 2 |
| ScAg2 (mp-1018128) | 0.2517 | 0.000 | 2 |
| YbAg2 (mp-1008617) | 0.0694 | 0.032 | 2 |
| ScCu2 (mp-1018149) | 0.1057 | 0.000 | 2 |
| LiFeAs (mp-1008927) | 0.5924 | 0.296 | 3 |
| Pa (mp-62) | 0.5026 | 0.023 | 1 |
| Hg (mp-569289) | 0.5391 | 0.008 | 1 |
| Sn (mp-55) | 0.3158 | 0.055 | 1 |
| Pr (mp-568938) | 0.4822 | 0.093 | 1 |
| Rb (mp-639755) | 0.5706 | 0.005 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ag |
Final Energy/Atom-4.7843 eV |
Corrected Energy-14.3529 eV
-14.3529 eV = -14.3529 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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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)