material
AgCN
ID:
mp-9519
DOI:
10.17188/1313303
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 / Atom0.342 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.342 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + C + Ag |
Band Gap3.645 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 253.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 163.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 325.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 149.7 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 273.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 224.5 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 286.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 325.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 250.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 1> | 224.5 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.8 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 144.6 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 180.7 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 187.8 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 144.6 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 313.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 273.2 |
| InAs (mp-20305) | <1 1 0> | <1 1 1> | 224.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 273.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 325.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 273.2 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 361.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 286.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 144.6 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 325.3 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 245.8 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 313.1 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 149.7 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 273.2 |
| Te2W (mp-22693) | <0 0 1> | <1 1 1> | 224.5 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 108.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 187.8 |
| YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 250.4 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 286.8 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 289.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 204.9 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 253.0 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 122.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 286.8 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 289.2 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 253.0 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 299.3 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 313.1 |
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 |
|---|---|---|---|
| AgN (mvc-15664) | 0.7273 | 1.906 | 2 |
| OsN2 (mp-973935) | 0.4710 | 0.048 | 2 |
| HBr (mp-634105) | 0.6946 | 0.297 | 2 |
| BeC2 (mp-1001023) | 0.4541 | 0.967 | 2 |
| HCl (mp-634101) | 0.7063 | 0.319 | 2 |
| CIN (mp-30068) | 0.3510 | 0.426 | 3 |
| AuCN (mp-29196) | 0.1594 | 0.250 | 3 |
| CuCN (mp-35308) | 0.0871 | 0.237 | 3 |
| HCN (mp-644385) | 0.4115 | 0.380 | 3 |
| HCN (mp-644272) | 0.3929 | 0.383 | 3 |
| Bi (mp-568714) | 0.6072 | 1.074 | 1 |
| H2 (mp-754417) | 0.5375 | 0.000 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: C N Ag |
Final Energy/Atom-6.3282 eV |
Corrected Energy-18.9847 eV
-18.9847 eV = -18.9847 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 85783
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)