material
AgNO3
ID:
mp-638686
DOI:
10.17188/1279797
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-0.768 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgNO3 |
Band Gap2.009 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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 spectra for every symmetrically equivalent absorption site in the structure.
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] |
|---|---|---|---|
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 316.6 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 291.9 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 270.2 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 219.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 230.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 211.1 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 93.1 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 306.8 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 146.0 |
| GaAs (mp-2534) | <1 1 1> | <0 1 0> | 291.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 316.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.1 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 90.1 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 219.0 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 270.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 230.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 306.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 180.1 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 153.4 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 211.8 |
| Te2W (mp-22693) | <1 1 0> | <0 1 0> | 219.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.8 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 90.1 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.1 |
| TePb (mp-19717) | <1 0 0> | <1 1 0> | 211.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 219.0 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 219.0 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 219.0 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 73.0 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 263.9 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 263.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 219.0 |
| BN (mp-984) | <1 1 1> | <1 1 1> | 236.6 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 90.1 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 270.2 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 211.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 211.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 219.0 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 263.9 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 279.3 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 279.3 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 291.9 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 316.6 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 76.7 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 219.0 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 211.1 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 263.9 |
| C (mp-66) | <1 1 0> | <0 1 0> | 73.0 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 158.3 |
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 |
|---|---|---|---|
| AgTeNO5 (mp-559562) | 0.6093 | 0.005 | 4 |
| KC(NO2)3 (mp-557565) | 0.6376 | 0.398 | 4 |
| H4CSN2 (mp-23930) | 0.6400 | 0.000 | 4 |
| H6CSN4 (mp-24235) | 0.7364 | 0.154 | 4 |
| H4CSN2 (mp-721896) | 0.6773 | 0.006 | 4 |
| PrBS3 (mp-862754) | 0.6082 | 0.000 | 3 |
| TbBS3 (mp-867286) | 0.5709 | 0.034 | 3 |
| SmBS3 (mp-972448) | 0.5691 | 0.012 | 3 |
| AgNO3 (mp-669466) | 0.5058 | 0.005 | 3 |
| Na(CO)3 (mp-561309) | 0.5844 | 0.240 | 3 |
| KCBr(NO2)2 (mp-558178) | 0.6477 | 0.477 | 5 |
| KSbN(OF)3 (mp-556904) | 0.6766 | 0.049 | 5 |
| LiVCO3F2 (mp-767837) | 0.7384 | 0.070 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Ag N O |
Final Energy/Atom-5.4650 eV |
Corrected Energy-235.4546 eV
-235.4546 eV = -218.5996 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 201605
- 26638
- 28103
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)