material

AgI

ID:

mp-22925

DOI:

10.17188/1199090


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

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
-0.284 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 ↑ ↓

  • 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 -0.15842 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.15842 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.15842
Piezoelectric Modulus ‖eijmax
0.09146 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.02 0.00 0.00
0.00 5.02 0.00
-0.00 -0.00 5.02
Dielectric Tensor εij (total)
7.32 0.00 0.00
0.00 7.32 0.00
0.00 0.00 7.33
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.02
Polycrystalline dielectric constant εpoly
(total)
7.32
Refractive Index n
2.24
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
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


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ICSD IDs
  • 164960
  • 164961
  • 164963
  • 164964
  • 164965
  • 61542
  • 56552
  • 52361
  • 161579
  • 53851
  • 164959

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)