material

AgI

ID:

mp-22894

DOI:

10.17188/1199059


Tags: Silver iodide Silver iodide - B4 Silver iodide - beta Iodargyrite

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
Unknown
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
1.396 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 ↑ ↓

  • 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 -0.09337 0.00000
0.00000 0.00000 0.00000 -0.09337 0.00000 0.00000
-0.12496 -0.12496 0.19526 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.19526 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.97 -0.00 0.00
0.00 4.97 -0.00
-0.00 0.00 4.95
Dielectric Tensor εij (total)
7.04 0.00 0.00
0.00 7.04 -0.01
0.00 -0.01 7.40
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.97
Polycrystalline dielectric constant εpoly
(total)
7.16
Refractive Index n
2.23
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
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
  • 15589
  • 27845
  • 62790
  • 62791
  • 62792
  • 65063
  • 200102
  • 63655
  • 161580
  • 31054
  • 200104
  • 200103
  • 79677
  • 79678
  • 62789

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)