material

TaCuS3

ID:

mp-3102

DOI:

10.17188/1205352

Warnings: [?]
  1. Structure has been removed in the 2012 version of ICSD.

Tags: Copper tantalum(IV) sulfide Copper tantalum trisulfide

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
-1.169 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
5.61 g/cm3

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

Decomposes To
Stable
Band Gap
0.420 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]
Ni (mp-23) <1 1 0> <0 1 0> 0.007 209.8
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.007 335.6
ZnO (mp-2133) <1 1 1> <1 1 1> 0.012 126.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.013 122.3
GaN (mp-804) <1 0 1> <1 0 0> 0.015 114.9
PbSe (mp-2201) <1 1 1> <0 1 1> 0.018 269.2
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.018 269.2
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.019 269.2
BN (mp-984) <1 0 0> <0 1 1> 0.019 269.2
GaSb (mp-1156) <1 1 1> <0 1 1> 0.021 269.2
Te2W (mp-22693) <0 1 0> <0 1 1> 0.022 53.8
CdSe (mp-2691) <1 1 1> <0 1 1> 0.027 269.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.028 270.0
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.029 293.7
AlN (mp-661) <1 0 1> <0 0 1> 0.031 337.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.036 209.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.039 229.8
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.046 167.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.047 236.2
SiC (mp-11714) <1 0 0> <0 1 0> 0.053 125.9
Mg (mp-153) <1 0 1> <1 0 0> 0.055 114.9
BN (mp-984) <1 1 0> <0 1 1> 0.058 269.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.060 270.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.062 303.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.063 303.7
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.064 251.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.069 67.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.069 270.0
Au (mp-81) <1 1 1> <1 1 0> 0.071 122.3
C (mp-66) <1 1 1> <0 1 1> 0.072 269.2
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.073 335.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.073 303.7
Cu (mp-30) <1 1 1> <0 1 1> 0.078 269.2
GaP (mp-2490) <1 0 0> <0 1 0> 0.080 335.6
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.082 269.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.083 270.0
Al (mp-134) <1 0 0> <1 1 0> 0.084 244.6
MgO (mp-1265) <1 1 1> <0 1 0> 0.085 125.9
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.086 244.6
Au (mp-81) <1 0 0> <0 1 0> 0.091 209.8
Ag (mp-124) <1 0 0> <0 1 0> 0.093 209.8
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.093 269.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.103 135.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.104 270.0
GaSe (mp-1943) <1 0 0> <0 1 1> 0.104 269.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.105 209.8
InAs (mp-20305) <1 1 1> <0 1 1> 0.105 269.2
TiO2 (mp-390) <1 0 1> <0 1 1> 0.106 161.5
Mg (mp-153) <0 0 1> <0 0 1> 0.112 303.7
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.118 335.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 27 28 0 0 0
27 63 22 0 0 0
28 22 137 0 0 0
0 0 0 20 0 0
0 0 0 0 21 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
22.5 -8.4 -3.2 0 0 0
-8.4 20 -1.5 0 0 0
-3.2 -1.5 8.2 0 0 0
0 0 0 48.9 0 0
0 0 0 0 47.8 0
0 0 0 0 0 31.5
Shear Modulus GV
27 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.26

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 Ta_pv
Final Energy/Atom
-6.4385 eV
Corrected Energy
-136.7306 eV
-136.7306 eV = -128.7691 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43272
  • 62537
  • 660123

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)