material

AgI

ID:

mp-22894

DOI:

10.17188/1199059


Tags: Silver iodide Silver iodide - II Silver iodide - B4 Iodargyrite Silver iodide - beta High pressure experimental phase

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.283 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 eV

The 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.

Density
5.33 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
AgI
Band Gap
1.388 eV

In 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.

Space Group

Hermann Mauguin
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 249.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 76.9
Ge (mp-32) <1 1 1> <0 0 1> 0.002 57.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.008 251.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.008 122.1
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.011 325.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.011 186.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.014 57.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.014 57.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.016 186.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.017 57.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.021 179.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.023 248.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.023 269.0
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.024 248.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.024 76.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.026 284.8
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.027 130.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.028 322.8
Ni (mp-23) <1 0 0> <1 0 1> 0.028 284.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.029 57.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.029 134.5
Au (mp-81) <1 1 1> <0 0 1> 0.030 365.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.032 76.9
Ge (mp-32) <1 1 0> <1 1 0> 0.033 186.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.035 76.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.035 179.3
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.036 195.1
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.036 325.1
Cu (mp-30) <1 1 0> <1 0 1> 0.037 203.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.039 307.5
ZnO (mp-2133) <1 1 1> <1 0 1> 0.040 284.8
Mg (mp-153) <1 1 1> <0 0 1> 0.044 365.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.045 203.4
Mg (mp-153) <1 0 1> <1 0 1> 0.045 284.8
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.046 203.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.047 248.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.047 322.8
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.048 325.1
TePb (mp-19717) <1 1 0> <0 0 1> 0.048 307.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.048 134.5
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.049 260.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.049 76.9
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.049 203.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.050 286.9
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.050 325.1
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.051 65.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.053 322.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.054 153.7
KCl (mp-23193) <1 1 1> <1 0 1> 0.056 284.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 23 18 0 0 -0
23 34 18 0 0 -0
18 18 38 0 0 -0
0 0 0 5 -0 0
0 0 0 -0 5 0
-0 -0 -0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
58.2 -33.5 -11.7 0 0 0
-33.5 58.2 -11.7 0 0 0
-11.7 -11.7 37.4 0 0 0
0 0 0 195.1 0 0
0 0 0 0 195.1 0
0 0 0 0 0 183.4
Shear Modulus GV
6 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.39

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00000 0.00000 0.04165 -0.00000
0.00000 -0.00000 0.00000 0.04166 0.00000 -0.00000
0.04165 0.04166 -0.19526 0.00000 -0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.20395 C/m2
Crystallographic Direction vmax
0.00000
0.50003
0.86601

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.98 0.00 0.00
0.00 4.98 0.00
0.00 0.00 4.95
Dielectric Tensor εij (total)
7.07 0.00 -0.00
0.00 7.07 -0.00
-0.00 -0.00 7.43
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.66
Polycrystalline dielectric constant εpoly
(total)
1.66
Refractive Index n
1.29
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0896 0.000 3
LiInSe2 (mp-20310) 0.1241 0.001 3
MgSnN2 (mp-1029791) 0.0729 0.000 3
ZnSnN2 (mp-1029469) 0.0819 0.000 3
Zn2SbN3 (mp-1029334) 0.1350 0.000 3
LiCo7O7F (mp-764039) 0.2472 0.052 4
LiCo5O5F (mp-764225) 0.2800 0.061 4
Li2ZnSnS4 (mp-555186) 0.1985 0.000 4
ZnGaNO (mp-558481) 0.2621 0.059 4
ZnGa3N3O (mp-555777) 0.2890 0.025 4
CuH (mp-24093) 0.0201 0.062 2
MnS (mp-2562) 0.0090 0.018 2
InN (mp-22205) 0.0047 0.000 2
ZnO (mp-2133) 0.0046 0.000 2
AgH (mp-1096804) 0.0177 0.133 2
Ge (mp-1007760) 0.1208 0.020 1
Si (mp-165) 0.1279 0.011 1
C (mp-611426) 0.2914 0.144 1
C (mp-47) 0.1343 0.159 1
Ge (mp-1091415) 0.2981 0.022 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ag I
Final Energy/Atom
-2.4581 eV
Corrected Energy
-9.8324 eV
-9.8324 eV = -9.8324 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 200104
  • 79677
  • 63655
  • 62789
  • 65063
  • 31054
  • 62790
  • 62792
  • 200102
  • 15589
  • 200103
  • 62791
  • 161580
  • 56553
  • 79678
  • 27845
Submitted by
User remarks:
  • Silver iodide - beta
  • High pressure experimental phase
  • Iodargyrite

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)