material

AgI

ID:

mp-567809

DOI:

10.17188/1272624


Tags: Silver iodide

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
-0.259 eV

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

Energy Above Hull / Atom
0.025 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
5.55 g/cm3

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

Decomposes To
AgI
Band Gap
1.596 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

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

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 315.9
GaSe (mp-1943) <0 0 1> <0 0 1> 63.2
Mg (mp-153) <0 0 1> <0 0 1> 105.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 273.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 337.0
ZnSe (mp-1190) <1 1 0> <1 0 1> 185.8
Te2W (mp-22693) <1 0 0> <0 0 1> 294.8
CdS (mp-672) <1 0 1> <1 0 1> 260.2
YAlO3 (mp-3792) <1 0 0> <1 1 1> 240.8
C (mp-48) <1 0 1> <1 1 1> 240.8
ZnO (mp-2133) <1 0 0> <0 0 1> 105.3
GaAs (mp-2534) <1 1 0> <1 0 1> 185.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 105.3
BN (mp-984) <0 0 1> <1 0 0> 153.1
WS2 (mp-224) <0 0 1> <0 0 1> 105.3
MoS2 (mp-1434) <1 0 0> <0 0 1> 273.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 303.2
GaP (mp-2490) <1 1 1> <1 1 0> 259.9
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 185.8
Si (mp-149) <1 1 1> <1 1 0> 259.9
Al (mp-134) <1 1 0> <1 0 1> 185.8
Cu (mp-30) <1 0 0> <0 0 1> 105.3
Ni (mp-23) <1 1 1> <1 1 1> 337.1
CeO2 (mp-20194) <1 1 1> <1 1 0> 259.9
GdScO3 (mp-5690) <0 1 0> <1 0 1> 223.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 105.3
CdWO4 (mp-19387) <1 1 0> <1 1 1> 288.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 336.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 259.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 105.3
InAs (mp-20305) <1 0 0> <0 0 1> 189.5
Ge (mp-32) <1 1 0> <1 0 1> 185.8
TeO2 (mp-2125) <1 1 0> <1 0 1> 297.3
TiO2 (mp-390) <1 1 0> <1 1 0> 259.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 144.5
GdScO3 (mp-5690) <1 1 0> <1 0 1> 260.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 189.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 185.8
GdScO3 (mp-5690) <1 1 1> <1 1 1> 144.5
DyScO3 (mp-31120) <1 0 0> <1 0 1> 185.8
C (mp-48) <0 0 1> <1 1 1> 240.8
BN (mp-984) <1 1 1> <0 0 1> 273.8
LiF (mp-1138) <1 0 0> <0 0 1> 84.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 336.9
TbScO3 (mp-31119) <1 0 0> <1 0 1> 185.8
Cu (mp-30) <1 1 1> <1 0 1> 297.3
LiF (mp-1138) <1 1 0> <1 0 1> 185.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 306.2
YAlO3 (mp-3792) <1 0 1> <1 0 1> 148.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 173.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 -0 2 0 0 0
-0 21 2 0 0 0
2 2 3 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
52.2 5.2 -44.4 0 0 0
5.2 52.2 -44.4 0 0 0
-44.4 -44.4 390 0 0 0
0 0 0 890.5 0 0
0 0 0 0 890.5 0
0 0 0 0 0 -20996.1
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
-62.26
Poisson's Ratio
0.36

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UCuPO (mp-20370) 0.4333 0.000 4
CuBiSeO (mp-23116) 0.4575 0.000 4
EuCuSeF (mp-21356) 0.4782 0.000 4
EuCuSF (mp-21354) 0.4444 0.000 4
SrCuSO (mvc-14991) 0.3536 0.466 4
CuBr (mp-22917) 0.1594 0.002 2
CuI (mp-22863) 0.2664 0.014 2
NiSe (mp-571033) 0.1579 0.057 2
CuSe (mp-580226) 0.1278 0.046 2
CoSe (mp-604908) 0.2449 0.008 2
PbIF (mp-22969) 0.4444 0.021 3
CaHBr (mp-24422) 0.5603 0.000 3
SrIF (mp-23046) 0.5893 0.000 3
SbBrO (mp-989189) 0.5933 0.032 3
BiBrO (mp-23072) 0.5581 0.000 3
SrNd5Fe6(AsO)6 (mp-694989) 0.7301 0.174 5
Nd5Fe5As5O4F (mp-698941) 0.7308 0.160 5
SrNd7Fe8(AsO)8 (mp-705458) 0.7121 0.162 5
Ce8Fe8As8O7F (mp-705511) 0.7140 0.113 5
NaSr7Cu8(SF)8 (mp-603276) 0.5562 0.007 5
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
30
U Values
--
Pseudopotentials
VASP PAW: Ag I
Final Energy/Atom
-2.4339 eV
Corrected Energy
-9.7357 eV
-9.7357 eV = -9.7357 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28230

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)