material

AgI

ID:

mp-684580

DOI:

10.17188/1283918


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
-0.282 eV

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

Energy Above Hull / Atom
0.002 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
AgI
Band Gap
1.315 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
I4m2 [119]
Hall
I 4 2
Point Group
42m
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 ↑ ↓

  • 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]
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.000 229.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 259.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 173.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.002 122.4
C (mp-66) <1 0 0> <0 0 1> 0.003 114.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.003 229.4
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.005 275.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.006 114.7
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.006 191.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.006 346.2
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.007 129.8
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.008 229.5
C (mp-48) <0 0 1> <1 1 0> 0.008 173.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.008 346.2
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.009 191.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.010 91.8
CdS (mp-672) <0 0 1> <1 1 1> 0.011 244.9
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.014 244.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.016 160.6
GaN (mp-804) <1 0 1> <1 0 0> 0.017 153.0
Ni (mp-23) <1 1 0> <1 1 1> 0.018 293.9
Cu (mp-30) <1 1 0> <1 1 1> 0.019 146.9
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.019 191.2
Si (mp-149) <1 1 1> <1 1 0> 0.019 259.7
WS2 (mp-224) <1 0 1> <1 0 1> 0.019 229.5
Mg (mp-153) <0 0 1> <0 0 1> 0.020 183.5
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.020 259.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.021 244.9
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.023 191.2
CdS (mp-672) <1 0 0> <1 1 0> 0.023 86.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.025 114.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.026 229.4
NaCl (mp-22862) <1 1 0> <1 0 1> 0.029 229.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.038 114.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.040 206.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.040 183.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.041 183.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.044 275.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.044 275.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.045 275.2
CdS (mp-672) <1 0 1> <1 0 1> 0.045 229.5
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.046 267.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.047 216.4
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.050 229.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.053 206.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.055 91.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.055 114.7
BN (mp-984) <0 0 1> <0 0 1> 0.055 114.7
GaP (mp-2490) <1 1 1> <1 1 0> 0.056 259.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.059 114.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 25 25 0 0 0
25 33 27 0 0 0
25 27 33 0 0 0
0 0 0 10 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
94 -38.5 -38.5 0 0 0
-38.5 102.8 -54.6 0 0 0
-38.5 -54.6 102.8 0 0 0
0 0 0 103 0 0
0 0 0 0 107.8 0
0 0 0 0 0 107.8
Shear Modulus GV
7 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
1.32
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Ag I
Final Energy/Atom
-2.4574 eV
Corrected Energy
-4.9148 eV
-4.9148 eV = -4.9148 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)