material

InAgS2

ID:

mp-19833

DOI:

10.17188/1195027


Tags: Silver indium sulfide Silver indium sulfide (1/1/2)

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
-0.770 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
4.70 g/cm3

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

Decomposes To
Stable
Band Gap
0.376 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
I42d [122]
Hall
I 4 2bw
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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 175.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 175.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.002 316.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 175.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.010 316.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.014 273.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.016 316.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.019 281.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.024 273.3
CdS (mp-672) <0 0 1> <0 0 1> 0.026 246.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.027 281.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.028 281.3
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.030 205.6
InP (mp-20351) <1 0 0> <0 0 1> 0.037 35.2
C (mp-66) <1 0 0> <0 0 1> 0.040 316.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.044 175.8
Au (mp-81) <1 0 0> <0 0 1> 0.045 35.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.051 246.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.058 136.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.071 246.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.075 175.8
MgO (mp-1265) <1 1 0> <1 0 1> 0.077 76.8
KCl (mp-23193) <1 1 0> <1 0 1> 0.082 230.5
Al (mp-134) <1 0 0> <0 0 1> 0.085 281.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.087 136.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.088 316.4
PbS (mp-21276) <1 1 0> <1 0 1> 0.091 153.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.094 273.3
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.094 153.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.095 70.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.100 175.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.101 96.6
Ag (mp-124) <1 0 0> <0 0 1> 0.101 35.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.106 230.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.116 316.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.119 136.6
Mg (mp-153) <1 0 1> <0 0 1> 0.121 210.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.131 289.8
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.140 153.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.140 175.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.141 307.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.141 351.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.144 140.6
Ag (mp-124) <1 1 0> <1 1 0> 0.151 96.6
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.153 205.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.155 175.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.161 76.8
SiC (mp-11714) <1 0 1> <1 0 1> 0.162 230.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.168 316.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.171 316.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 46 47 0 0 0
46 64 47 0 0 0
47 47 64 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
39.3 -15.3 -17.5 0 0 0
-15.3 39.3 -17.5 0 0 0
-17.5 -17.5 41.2 0 0 0
0 0 0 43.9 0 0
0 0 0 0 43.9 0
0 0 0 0 0 41.7
Shear Modulus GV
17 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.36

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.28136 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.28136 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.19492
Piezoelectric Modulus ‖eijmax
0.14581 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.96 0.32 0.56
0.32 9.09 0.69
0.56 0.69 9.94
Dielectric Tensor εij (total)
12.59 0.42 0.75
0.42 12.77 0.92
0.75 0.92 13.89
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.33
Polycrystalline dielectric constant εpoly
(total)
13.08
Refractive Index n
3.05
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: S Ag In_d
Final Energy/Atom
-3.8907 eV
Corrected Energy
-33.7790 eV
-33.7790 eV = -31.1252 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
0.98 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
0.98 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.43 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.43 eV
derivative discontinuity
functional
GLLB-SC
0.45 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 52577
  • 605413
  • 156129
  • 605417
  • 605418
  • 605415
  • 28750
  • 51617
  • 600585
  • 656317
  • 605407

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)