material

AlAgS2

ID:

mp-7885

DOI:

10.17188/1307772

Warnings: [?]
  1. High pressure experimental phase.

Tags: Silver aluminium sulfide - high-pressure phase II

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
-1.022 eV

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

Energy Above Hull / Atom
0.070 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
4.41 g/cm3

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

Decomposes To
AlAgS2
Band Gap
1.708 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
P3m1 [156]
Hall
P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 76.0
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.001 305.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.002 76.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.003 206.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.003 206.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 76.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.009 206.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 0.010 160.3
Si (mp-149) <1 1 1> <0 0 1> 0.011 206.2
CdS (mp-672) <1 0 1> <1 0 1> 0.012 294.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.014 206.2
Ge (mp-32) <1 1 1> <0 0 1> 0.020 173.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.020 268.6
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.021 282.2
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.023 106.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.025 184.5
Mg (mp-153) <1 1 1> <0 0 1> 0.026 152.0
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.035 271.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.036 271.4
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.042 305.7
GaN (mp-804) <1 1 1> <0 0 1> 0.046 152.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.052 76.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.054 10.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.057 173.7
TiO2 (mp-390) <1 0 0> <1 0 1> 0.057 294.0
GaP (mp-2490) <1 0 0> <1 0 1> 0.063 240.5
Cu (mp-30) <1 1 1> <0 0 1> 0.065 206.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.067 122.1
SiC (mp-7631) <1 1 0> <0 0 1> 0.083 162.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.089 173.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.090 317.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.094 358.2
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.099 240.5
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.099 126.9
CdS (mp-672) <1 1 1> <0 0 1> 0.103 260.5
TePb (mp-19717) <1 1 0> <1 0 1> 0.105 240.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.107 219.8
C (mp-66) <1 1 0> <1 0 1> 0.108 53.4
GaN (mp-804) <0 0 1> <0 0 1> 0.124 141.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.136 73.3
AlN (mp-661) <1 1 0> <1 1 1> 0.142 218.3
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.143 244.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.146 76.0
Ag (mp-124) <1 1 1> <0 0 1> 0.155 206.2
C (mp-48) <1 0 0> <0 0 1> 0.163 173.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.165 227.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.168 32.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.171 206.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.171 317.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.173 238.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 47 46 -2 -0 0
47 123 46 2 0 0
46 46 170 0 0 0
-2 2 0 15 0 0
-0 0 0 0 15 -2
0 0 0 0 -2 38
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.2 -1.9 1.9 0 0
-3.2 10.1 -1.9 -1.9 0 0
-1.9 -1.9 6.9 0 0 0
1.9 -1.9 0 68.6 0 0
0 0 0 0 68.6 3.8
0 0 0 0 3.8 26.8
Shear Modulus GV
32 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
1.69
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.38227 1.59900
1.59900 -1.59900 0.00000 -0.38227 0.00000 0.00000
0.05484 0.05484 -0.46254 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.59900 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Al S Ag
Final Energy/Atom
-4.3996 eV
Corrected Energy
-18.9254 eV
-18.9254 eV = -17.5985 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 25356

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)