material

AgI

ID:

mp-22925

DOI:

10.17188/1199090


Tags: Silver iodide Silver iodide - gamma Silver iodide - II' Miersite Silver iodide - B3 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
-0.284 eV

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

Energy Above Hull / Atom
0.000 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
5.32 g/cm3

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

Decomposes To
Stable
Band Gap
1.368 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 187.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 229.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 305.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 44.1
AlN (mp-661) <0 0 1> <1 1 1> 0.001 76.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.001 308.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.002 44.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 62.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.002 76.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.003 220.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.003 187.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.003 229.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.004 44.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 62.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.004 76.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.006 76.4
Ge (mp-32) <1 1 0> <1 1 0> 0.006 187.1
Ge (mp-32) <1 1 1> <1 1 1> 0.006 229.2
Ni (mp-23) <1 0 0> <1 0 0> 0.007 220.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.009 76.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.009 305.5
InP (mp-20351) <1 0 0> <1 0 0> 0.010 176.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.014 176.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.016 352.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.017 308.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.018 308.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.019 220.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.021 249.5
Cu (mp-30) <1 0 0> <1 0 0> 0.022 220.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.023 187.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.027 187.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.028 124.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.028 187.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.031 308.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.038 352.8
Cu (mp-30) <1 1 0> <1 0 0> 0.043 352.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.051 220.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.053 187.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.058 352.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.058 62.4
Au (mp-81) <1 0 0> <1 0 0> 0.060 88.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.062 311.8
Al (mp-134) <1 1 0> <1 1 0> 0.062 187.1
Mg (mp-153) <1 0 0> <1 1 0> 0.066 249.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.069 311.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.070 352.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.071 264.6
C (mp-66) <1 0 0> <1 0 0> 0.071 220.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.075 229.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.075 220.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 24 24 0 0 0
24 32 24 0 0 0
24 24 32 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
87.8 -37.7 -37.7 0 0 0
-37.7 87.8 -37.7 0 0 0
-37.7 -37.7 87.8 0 0 0
0 0 0 106.1 0 0
0 0 0 0 106.1 0
0 0 0 0 0 106.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.38

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 -0.00000 0.03049 0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00000 0.03049 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.03049
Piezoelectric Modulus ‖eijmax
0.03049 C/m2
Crystallographic Direction vmax
-0.12232
0.99193
-0.03350

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.03 0.00 -0.00
0.00 5.03 -0.00
-0.00 -0.00 5.03
Dielectric Tensor εij (total)
7.36 0.00 -0.00
0.00 7.36 -0.00
-0.00 -0.00 7.36
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.68
Polycrystalline dielectric constant εpoly
(total)
1.68
Refractive Index n
1.29
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
TiB (mp-10143) 0.0000 1.555 2
InAs (mp-20305) 0.0000 0.000 2
HgSe (mp-820) 0.0000 0.000 2
MnSe (mp-2293) 0.0000 0.004 2
CuBr (mp-22913) 0.0000 0.000 2
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Ge (mp-32) 0.0000 0.000 1
Se (mp-12771) 0.0000 0.509 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
-2.4591 eV
Corrected Energy
-4.9182 eV
-4.9182 eV = -4.9182 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 164964
  • 52361
  • 164960
  • 164965
  • 53851
  • 161579
  • 61542
  • 56552
  • 164959
  • 164961
  • 164963
Submitted by
User remarks:
  • High pressure experimental phase
  • Silver iodide - gamma

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)