material

CrAgS2

ID:

mp-4182

DOI:

10.17188/1207929


Tags: Silver dithiochromate(III) Silver chromium sulfide Silver chromium sulfide (1/1/2)

Material Details

Final Magnetic Moment
3.000 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
-0.801 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
5.01 g/cm3

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

Decomposes To
Stable
Band Gap
0.729 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
R3m [160]
Hall
R 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%)

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]
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 207.1
Si (mp-149) <1 1 1> <0 0 1> 0.000 207.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 76.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 76.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.004 76.3
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.006 283.4
Mg (mp-153) <1 0 1> <0 0 1> 0.010 207.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.015 217.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.016 76.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.017 10.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.019 207.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.020 207.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.028 185.3
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.030 272.5
GaN (mp-804) <1 1 1> <0 0 1> 0.034 152.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.040 207.1
BN (mp-984) <1 1 1> <0 0 1> 0.042 337.9
Ge (mp-32) <1 1 1> <0 0 1> 0.049 174.4
Mg (mp-153) <1 1 1> <0 0 1> 0.050 152.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.053 217.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.053 125.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.059 217.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.065 228.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.068 217.3
C (mp-66) <1 1 0> <1 0 0> 0.074 72.4
C (mp-48) <1 1 1> <0 0 1> 0.075 337.9
GaN (mp-804) <1 0 0> <1 1 0> 0.076 250.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.077 217.3
Ag (mp-124) <1 1 1> <0 0 1> 0.079 207.1
SiC (mp-7631) <1 1 0> <0 0 1> 0.080 163.5
Ni (mp-23) <1 0 0> <0 0 1> 0.085 87.2
Ni (mp-23) <1 1 0> <0 0 1> 0.085 87.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.086 305.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.086 217.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.086 261.6
C (mp-48) <1 1 0> <0 0 1> 0.087 337.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.087 32.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.090 207.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.091 228.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.092 185.3
CdS (mp-672) <1 1 1> <0 0 1> 0.093 261.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.094 217.3
InAs (mp-20305) <1 1 0> <1 0 0> 0.094 217.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.095 32.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.098 174.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.107 217.3
Cu (mp-30) <1 1 1> <0 0 1> 0.108 207.1
Al (mp-134) <1 1 0> <0 0 1> 0.108 348.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.112 32.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.114 289.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 41 58 -1 -0 0
41 112 58 1 0 0
58 58 159 0 -0 0
-1 1 0 16 0 0
-0 0 -0 0 16 -1
0 0 0 0 -1 35
Compliance Tensor Sij (10-12Pa-1)
11.6 -2.6 -3.3 0.5 0 0
-2.6 11.6 -3.3 -0.5 0 0
-3.3 -3.3 8.7 0 0 0
0.5 -0.5 0 63.1 0 0
0 0 0 0 63.1 1
0 0 0 0 1 28.4
Shear Modulus GV
28 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
1.00
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 0.58158 0.47870
0.47870 -0.47870 0.00000 0.58158 0.00000 0.00000
0.02137 0.02137 0.29102 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.59110 C/m2
Crystallographic Direction vmax
0.00000
1.00000
-0.40000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S Cr_pv Ag
Final Energy/Atom
-5.6505 eV
Corrected Energy
-23.9288 eV
-23.9288 eV = -22.6018 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42395
  • 42396
  • 24797
  • 604981

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)