material

Cu3AsS4

ID:

mp-20545

DOI:

10.17188/1195677


Tags: Copper(I) tetrathioarsenate Lazarevicite

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
-0.529 eV

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

Energy Above Hull / Atom
0.003 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
4.37 g/cm3

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

Decomposes To
Cu3AsS4
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
P43m [215]
Hall
P 4 2 3
Point Group
43m
Crystal System
cubic

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]
Mg (mp-153) <0 0 1> <1 1 1> 0.002 341.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.008 253.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.008 253.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.017 195.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.020 341.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.020 341.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.021 253.6
InP (mp-20351) <1 0 0> <1 0 0> 0.024 140.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.028 318.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.029 195.2
BN (mp-984) <0 0 1> <1 1 1> 0.031 48.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.033 225.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.035 112.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.035 56.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.037 159.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.037 195.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.040 195.2
GaN (mp-804) <1 0 0> <1 0 0> 0.055 84.5
AlN (mp-661) <1 0 0> <1 0 0> 0.059 253.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.066 310.0
Au (mp-81) <1 0 0> <1 0 0> 0.068 140.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.068 310.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.069 253.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.072 279.0
Mg (mp-153) <1 0 0> <1 0 0> 0.073 84.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.081 39.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.084 195.2
Al (mp-134) <1 1 1> <1 1 1> 0.084 195.2
Cu (mp-30) <1 0 0> <1 0 0> 0.089 225.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.090 28.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.090 119.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.090 159.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.091 310.0
Cu (mp-30) <1 1 0> <1 1 0> 0.094 318.8
C (mp-48) <1 0 0> <1 0 0> 0.094 253.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.099 197.3
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.101 253.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.103 310.0
LaF3 (mp-905) <1 1 0> <1 1 0> 0.107 279.0
TiO2 (mp-390) <1 0 0> <1 1 1> 0.109 146.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.112 112.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.112 281.8
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.121 279.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.131 225.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.133 253.6
Ag (mp-124) <1 0 0> <1 0 0> 0.138 140.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.140 159.4
Ni (mp-23) <1 0 0> <1 0 0> 0.142 112.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.142 195.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.143 225.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 63 63 0 0 0
63 96 63 0 0 0
63 63 96 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
21.4 -8.4 -8.4 0 0 0
-8.4 21.4 -8.4 0 0 0
-8.4 -8.4 21.4 0 0 0
0 0 0 29.5 0 0
0 0 0 0 29.5 0
0 0 0 0 0 29.5
Shear Modulus GV
27 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: S Cu_pv As
Final Energy/Atom
-4.3801 eV
Corrected Energy
-37.6943 eV
-37.6943 eV = -35.0404 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42516

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)