material

AlAgS2

ID:

mp-5782

DOI:

10.17188/1272796


Tags: Silver aluminium sulfide

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
-1.093 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
3.80 g/cm3

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

Decomposes To
Stable
Band Gap
1.900 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]
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.001 137.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 33.1
Ge (mp-32) <1 0 0> <0 0 1> 0.003 33.1
C (mp-66) <1 0 0> <0 0 1> 0.003 165.7
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.008 137.8
Mg (mp-153) <1 0 0> <1 0 0> 0.009 302.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.011 265.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.011 33.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.011 231.9
GaN (mp-804) <1 0 0> <1 0 0> 0.015 302.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.017 231.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.020 33.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.025 85.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.026 66.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.031 165.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.034 85.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.040 231.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.041 231.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.043 60.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.044 68.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.045 137.8
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.047 206.7
C (mp-48) <0 0 1> <0 0 1> 0.056 298.2
Al (mp-134) <1 1 0> <1 0 1> 0.057 68.9
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.060 137.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.063 331.3
BN (mp-984) <0 0 1> <0 0 1> 0.064 265.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.070 302.0
MgO (mp-1265) <1 1 0> <1 0 1> 0.071 206.7
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.071 181.2
GaN (mp-804) <0 0 1> <0 0 1> 0.072 331.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.072 241.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.072 165.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.073 165.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.077 120.8
Cu (mp-30) <1 0 0> <0 0 1> 0.082 66.3
AlN (mp-661) <1 0 0> <1 1 0> 0.082 170.8
AlN (mp-661) <1 0 1> <0 0 1> 0.082 198.8
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.085 68.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.095 231.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.098 265.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.106 265.1
Al (mp-134) <1 0 0> <0 0 1> 0.110 33.1
Si (mp-149) <1 0 0> <0 0 1> 0.112 265.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.116 165.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.118 302.0
PbS (mp-21276) <1 1 0> <1 0 1> 0.123 206.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.124 132.5
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.124 302.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.146 132.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 55 54 -0 -0 0
55 84 54 0 -0 -0
54 54 77 -0 -0 0
-0 0 -0 27 -0 0
-0 -0 -0 0 27 -0
0 -0 -0 0 -0 31
Compliance Tensor Sij (10-12Pa-1)
25.1 -8.9 -11.5 0 0 0
-8.9 25.1 -11.5 0 0 0
-11.5 -11.5 29.2 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 32
Shear Modulus GV
23 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.29809 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.29809 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.10695
Piezoelectric Modulus ‖eijmax
0.13532 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.83 -0.06 -0.10
-0.06 5.80 -0.13
-0.10 -0.13 5.66
Dielectric Tensor εij (total)
8.49 -0.05 -0.09
-0.05 8.46 -0.11
-0.09 -0.11 8.35
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.76
Polycrystalline dielectric constant εpoly
(total)
8.44
Refractive Index n
2.40
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Al S Ag
Final Energy/Atom
-4.4698 eV
Corrected Energy
-38.4123 eV
-38.4123 eV = -35.7584 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
2.58 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.58 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
3.75 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
3.75 eV
derivative discontinuity
functional
GLLB-SC
1.17 eV

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ICSD IDs
  • 28744
  • 604698
  • 604692
  • 604694

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)