material

CuAsS

ID:

mp-5305

DOI:

10.17188/1263236


Tags: Lautite Copper arsenic sulfide (1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.397 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
4.75 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.001 83.6
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.002 315.6
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.003 131.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.004 187.0
Cu (mp-30) <1 0 0> <0 1 0> 0.009 130.8
ZnO (mp-2133) <1 0 1> <1 0 1> 0.009 197.2
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.010 261.7
Al (mp-134) <1 0 0> <0 1 0> 0.011 130.8
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.011 218.1
MgO (mp-1265) <1 0 0> <0 1 0> 0.012 218.1
TiO2 (mp-390) <0 0 1> <0 1 0> 0.013 43.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.018 167.2
Ni (mp-23) <1 0 0> <0 0 1> 0.018 271.8
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.019 131.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.021 229.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.023 104.5
Cu (mp-30) <1 1 0> <0 0 1> 0.024 167.2
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.026 130.8
BN (mp-984) <1 1 0> <0 0 1> 0.027 167.2
PbS (mp-21276) <1 0 0> <0 1 0> 0.038 218.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.041 62.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.042 62.7
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.043 130.8
C (mp-48) <1 1 1> <0 1 1> 0.043 338.5
GaSe (mp-1943) <0 0 1> <1 1 0> 0.045 76.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.047 187.0
NaCl (mp-22862) <1 0 0> <0 1 0> 0.047 130.8
AlN (mp-661) <1 1 1> <0 0 1> 0.047 229.9
GaAs (mp-2534) <1 1 0> <1 0 0> 0.049 187.0
BN (mp-984) <1 0 0> <0 1 1> 0.050 96.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.050 228.2
GaSe (mp-1943) <1 1 1> <1 1 1> 0.050 236.7
CdTe (mp-406) <1 1 0> <0 0 1> 0.051 62.7
GaSe (mp-1943) <1 1 0> <1 1 1> 0.051 236.7
BN (mp-984) <1 0 1> <0 1 0> 0.058 261.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.059 334.5
BN (mp-984) <0 0 1> <1 1 0> 0.060 76.1
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.062 131.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.065 197.2
Ge (mp-32) <1 1 0> <1 0 0> 0.067 187.0
GaAs (mp-2534) <1 0 0> <0 1 0> 0.068 130.8
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.069 261.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.069 334.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.076 76.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.076 76.1
Al (mp-134) <1 1 1> <1 1 0> 0.079 228.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.080 41.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.082 271.8
Si (mp-149) <1 1 0> <0 0 1> 0.085 41.8
Mg (mp-153) <1 1 1> <0 0 1> 0.087 209.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 54 54 0 0 0
54 124 34 0 0 0
54 34 104 0 0 0
0 0 0 17 0 0
0 0 0 0 38 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
18.1 -5.8 -7.5 0 0 0
-5.8 10.7 -0.4 0 0 0
-7.5 -0.4 13.7 0 0 0
0 0 0 57.3 0 0
0 0 0 0 26.5 0
0 0 0 0 0 23.4
Shear Modulus GV
32 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As S
Final Energy/Atom
-4.4710 eV
Corrected Energy
-56.3061 eV
-56.3061 eV = -53.6523 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 34450
  • 23826
  • 240925

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)