material

Ba(CuS)2

ID:

mp-4255

DOI:

10.17188/1208006


Tags: Barium copper sulfide (1/2/2) Barium dicopper(I) sulfide Barium dicopper(I) sulfide - HT Barium dicopper(I) sulfide - beta - HT

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
-1.178 eV

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

Energy Above Hull / Atom
0.017 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
5.62 g/cm3

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

Decomposes To
BaCu4S3 + BaS
Band Gap
0.506 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 76.8
Ni (mp-23) <1 0 0> <0 0 1> 0.001 61.4
Ag (mp-124) <1 0 0> <0 0 1> 0.001 138.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.007 76.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.012 76.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.012 76.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.012 138.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.012 61.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.017 61.4
Au (mp-81) <1 0 0> <0 0 1> 0.021 138.3
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.022 207.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.022 199.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.023 76.8
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.024 286.7
LaF3 (mp-905) <1 1 0> <1 1 0> 0.026 280.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.034 346.6
TePb (mp-19717) <1 0 0> <1 0 1> 0.034 259.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.037 30.7
Mg (mp-153) <0 0 1> <1 1 0> 0.037 70.0
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.040 143.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.042 76.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.043 30.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.044 322.6
GaN (mp-804) <1 0 0> <0 0 1> 0.049 169.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.053 138.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.060 70.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.061 70.0
GaN (mp-804) <1 1 1> <1 1 1> 0.063 215.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.066 286.7
BN (mp-984) <1 0 1> <0 0 1> 0.066 199.7
C (mp-66) <1 1 1> <1 1 1> 0.070 286.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.072 140.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.074 276.5
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.075 276.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.079 30.7
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.079 207.3
SiC (mp-11714) <1 0 0> <1 0 1> 0.081 155.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.082 30.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.086 61.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.086 184.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.091 140.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.102 286.7
C (mp-66) <1 1 0> <1 0 1> 0.102 311.0
Ni (mp-23) <1 1 0> <1 0 0> 0.103 297.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.112 291.9
Mg (mp-153) <1 1 1> <1 1 1> 0.112 215.0
LaF3 (mp-905) <1 1 1> <1 1 0> 0.118 210.0
Mg (mp-153) <1 1 0> <1 1 1> 0.119 143.4
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.119 71.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.127 276.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 23 46 0 0 0
23 128 46 0 0 0
46 46 110 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
9.2 -0.4 -3.7 0 0 0
-0.4 9.2 -3.7 0 0 0
-3.7 -3.7 12.2 0 0 0
0 0 0 41.6 0 0
0 0 0 0 41.6 0
0 0 0 0 0 50.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.09 -0.15 -0.46
-0.15 11.07 -0.51
-0.46 -0.51 9.66
Dielectric Tensor εij (total)
30.15 -0.25 -0.78
-0.25 30.10 -0.85
-0.78 -0.85 27.74
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.61
Polycrystalline dielectric constant εpoly
(total)
29.33
Refractive Index n
3.26
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: S Cu_pv Ba_sv
Final Energy/Atom
-4.5891 eV
Corrected Energy
-24.2724 eV
-24.2724 eV = -22.9455 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 203088
  • 615832
  • 615834
  • 615837
  • 89575

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)