material

CuAgS

ID:

mp-5014

DOI:

10.17188/1208562


Tags: Copper(I) silver sulfide Stromeyerite low

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
-0.329 eV

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

Energy Above Hull / Atom
0.024 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
6.13 g/cm3

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

Decomposes To
CuS + Ag
Band Gap
0.563 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
TiO2 (mp-390) <1 0 1> <1 1 1> 0.001 278.0
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.003 133.3
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.005 256.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.016 128.4
GaN (mp-804) <0 0 1> <0 1 0> 0.016 133.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.021 79.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.023 239.5
Ag (mp-124) <1 0 0> <1 0 0> 0.023 274.4
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.025 61.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.025 159.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.026 79.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.027 128.4
BN (mp-984) <1 0 0> <1 1 0> 0.030 192.6
SiC (mp-8062) <1 1 0> <1 0 1> 0.033 244.0
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.033 133.3
TePb (mp-19717) <1 1 0> <1 0 1> 0.034 61.0
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.035 278.0
C (mp-48) <1 0 0> <1 1 0> 0.036 192.6
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.036 319.3
WS2 (mp-224) <0 0 1> <0 1 0> 0.039 133.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.039 133.3
Mg (mp-153) <1 0 0> <0 0 1> 0.040 133.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.040 319.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.041 128.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.042 133.0
GaTe (mp-542812) <0 0 1> <0 1 0> 0.042 299.9
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.044 109.8
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.046 256.8
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.047 212.9
NaCl (mp-22862) <1 1 1> <0 1 1> 0.047 170.6
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.047 298.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.048 299.9
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.049 133.3
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.050 61.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.053 133.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.053 278.0
Au (mp-81) <1 0 0> <1 0 0> 0.054 274.4
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.056 170.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.058 319.3
Al (mp-134) <1 1 0> <0 0 1> 0.060 159.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.063 133.0
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.069 122.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.070 33.3
Mg (mp-153) <0 0 1> <0 1 0> 0.070 133.3
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.071 183.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.073 186.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.073 319.3
GaAs (mp-2534) <1 1 1> <0 1 1> 0.075 170.6
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.077 183.0
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.079 319.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 15 56 0 0 0
15 44 19 0 0 0
56 19 115 0 0 0
0 0 0 10 0 0
0 0 0 0 18 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
15.6 -2.2 -7.3 0 0 0
-2.2 24.8 -3 0 0 0
-7.3 -3 12.7 0 0 0
0 0 0 98.2 0 0
0 0 0 0 54.1 0
0 0 0 0 0 130.6
Shear Modulus GV
18 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
2.03
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: S Cu_pv Ag
Final Energy/Atom
-3.7941 eV
Corrected Energy
-48.1834 eV
-48.1834 eV = -45.5296 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66581
  • 66582

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)