material

Cu3AsS4

ID:

mp-3345

DOI:

10.17188/1206582


Tags: Enargite High pressure experimental phase Tricopper(I) tetrathioarsenate(V) Tricopper tetrathioarsenate(V)

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
-0.531 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
4.40 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
Ni (mp-23) <1 1 1> <1 0 0> 0.006 192.5
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.006 229.8
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.007 229.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.007 48.1
InAs (mp-20305) <1 0 0> <0 1 0> 0.009 229.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.014 199.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.015 199.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.016 199.5
TiO2 (mp-390) <1 1 0> <1 0 1> 0.018 312.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.018 199.6
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.018 232.7
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.022 232.7
GaN (mp-804) <0 0 1> <1 0 0> 0.025 144.3
C (mp-48) <1 1 0> <0 0 1> 0.029 199.5
C (mp-48) <1 0 1> <1 0 0> 0.033 240.6
CdSe (mp-2691) <1 0 0> <0 1 0> 0.041 229.8
C (mp-48) <0 0 1> <0 0 1> 0.048 79.8
GaN (mp-804) <1 1 0> <0 0 1> 0.051 319.1
GaSb (mp-1156) <1 0 0> <0 1 0> 0.060 229.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.061 199.5
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.063 232.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.068 319.1
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.072 310.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.075 187.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.077 336.8
PbSe (mp-2201) <1 0 0> <0 1 0> 0.089 229.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.092 192.5
BN (mp-984) <1 0 0> <0 1 0> 0.098 229.8
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.103 182.6
LaF3 (mp-905) <1 0 0> <1 1 0> 0.104 266.2
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.110 232.7
Mg (mp-153) <1 0 0> <0 1 1> 0.113 182.6
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.114 304.3
Mg (mp-153) <1 1 0> <0 0 1> 0.114 319.1
ZnO (mp-2133) <1 0 1> <0 1 0> 0.114 137.9
TiO2 (mp-390) <1 1 1> <0 1 0> 0.116 321.7
AlN (mp-661) <1 1 0> <0 1 0> 0.117 321.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.120 279.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.120 279.2
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.120 310.3
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.126 304.3
WS2 (mp-224) <1 0 1> <1 0 1> 0.130 187.5
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.132 310.3
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.148 312.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.149 240.6
AlN (mp-661) <1 0 0> <0 0 1> 0.152 279.2
SiC (mp-11714) <1 1 0> <0 1 0> 0.153 321.7
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.159 279.2
InAs (mp-20305) <1 1 0> <0 0 1> 0.160 159.6
KCl (mp-23193) <1 0 0> <1 0 1> 0.164 125.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
120 55 41 0 0 0
55 116 41 0 0 0
41 41 149 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
11.1 -4.6 -1.8 0 0 0
-4.6 11.4 -1.8 0 0 0
-1.8 -1.8 7.7 0 0 0
0 0 0 36.2 0 0
0 0 0 0 36.2 0
0 0 0 0 0 31.8
Shear Modulus GV
34 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InAgS2 (mp-21459) 0.1175 0.002 3
LiInSe2 (mp-20310) 0.1435 0.001 3
NbZn2N3 (mp-1029422) 0.1456 0.000 3
TaZn2N3 (mp-1029387) 0.1540 0.000 3
Cu2GeS3 (mp-15252) 0.1554 0.000 3
Li2ZnSnS4 (mp-555186) 0.1290 0.000 4
ZnCu2SiTe4 (mp-1078498) 0.1680 0.000 4
ZnCu2SnS4 (mp-1025500) 0.1677 0.003 4
ZnCu2SnS4 (mp-1079541) 0.1649 0.000 4
MnCu2SiTe4 (mp-1025540) 0.1645 0.057 4
NiI (mp-973936) 0.1199 0.210 2
ZnN (mp-971911) 0.1103 0.473 2
CdTe (mp-685146) 0.1075 0.005 2
CuI (mp-673245) 0.1170 0.009 2
NiN (mp-973933) 0.1251 0.307 2
Ge (mp-1007760) 0.1664 0.020 1
Si (mp-165) 0.1590 0.011 1
C (mp-611426) 0.1662 0.144 1
C (mp-47) 0.1590 0.159 1
Ge (mp-1091415) 0.1802 0.022 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: S Cu_pv As
Final Energy/Atom
-4.3826 eV
Corrected Energy
-75.4300 eV
-75.4300 eV = -70.1223 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14285
  • 95547
  • 75556
  • 26743
  • 413350
Submitted by
User remarks:
  • Enargite
  • High pressure experimental phase
  • Tricopper(I) tetrathioarsenate(V)

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)