material

CuAgS

ID:

mp-8911

DOI:

10.17188/1312824


Tags: Copper(I) silver sulfide Silver copper(I) sulfide Stromeyerite

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
5.92 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
0.257 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
Cmcm [63]
Hall
-C 2c 2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 1 0> <0 1 0> 0.004 100.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.005 287.7
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.006 254.2
Mg (mp-153) <1 0 1> <0 1 0> 0.009 301.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.012 108.0
SiC (mp-8062) <1 0 0> <1 1 1> 0.013 287.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 287.7
CdS (mp-672) <1 0 0> <1 0 0> 0.018 57.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.019 189.0
Te2Mo (mp-602) <1 1 1> <1 1 1> 0.020 287.4
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.021 215.3
Te2W (mp-22693) <0 1 0> <0 1 0> 0.024 268.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.025 287.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.025 230.1
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.027 215.3
AlN (mp-661) <0 0 1> <0 0 1> 0.028 162.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.032 287.7
TiO2 (mp-390) <1 0 0> <1 1 0> 0.033 333.0
SiC (mp-8062) <1 1 0> <0 1 0> 0.036 301.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.039 189.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.040 287.7
C (mp-66) <1 1 0> <0 1 0> 0.041 201.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.043 133.2
C (mp-48) <0 0 1> <0 0 1> 0.045 162.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.045 33.5
AlN (mp-661) <1 0 1> <1 1 0> 0.049 266.4
GaN (mp-804) <1 1 1> <0 1 1> 0.050 301.4
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.050 301.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.055 215.9
C (mp-48) <1 1 0> <1 1 0> 0.059 66.6
InP (mp-20351) <1 0 0> <1 0 0> 0.060 287.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.061 133.2
PbS (mp-21276) <1 1 0> <0 1 0> 0.067 100.6
Te2Mo (mp-602) <1 1 0> <1 1 1> 0.070 287.4
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.070 215.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.077 172.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.082 215.9
AlN (mp-661) <1 1 0> <0 1 1> 0.082 215.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.084 162.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.084 162.0
Ni (mp-23) <1 1 1> <0 1 0> 0.088 167.7
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.089 301.4
BN (mp-984) <0 0 1> <0 0 1> 0.092 215.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.095 199.8
Mg (mp-153) <1 0 0> <1 0 0> 0.100 115.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.102 143.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.102 162.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.103 162.0
KCl (mp-23193) <1 1 0> <0 1 1> 0.109 172.2
C (mp-48) <1 1 1> <0 1 1> 0.110 172.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 20 57 0 0 0
20 53 26 0 0 0
57 26 107 0 0 0
0 0 0 14 0 0
0 0 0 0 18 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
17.4 -2.3 -8.6 0 0 0
-2.3 21.6 -3.9 0 0 0
-8.6 -3.9 14.8 0 0 0
0 0 0 73 0 0
0 0 0 0 55.2 0
0 0 0 0 0 163.6
Shear Modulus GV
17 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
1.86
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: S Cu_pv Ag
Final Energy/Atom
-3.7941 eV
Corrected Energy
-24.0918 eV
-24.0918 eV = -22.7649 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30233
  • 66580

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)