material

CuBS2

ID:

mp-12954

DOI:

10.17188/1189286


Tags: Copper(I) dithioborate

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
-0.677 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
4.04 g/cm3

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

Decomposes To
Stable
Band Gap
1.743 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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]
Au (mp-81) <1 0 0> <0 0 1> 0.000 226.1
AlN (mp-661) <1 0 0> <0 0 1> 0.001 125.6
AlN (mp-661) <1 1 0> <1 0 0> 0.006 136.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.009 317.9
Ag (mp-124) <1 0 0> <0 0 1> 0.013 226.1
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.016 128.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.018 326.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.019 226.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.027 326.6
BN (mp-984) <0 0 1> <0 0 1> 0.036 175.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.041 175.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.042 201.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.044 175.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.048 125.6
C (mp-66) <1 1 1> <0 0 1> 0.049 175.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.050 175.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.054 125.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.070 226.1
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.074 155.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.095 125.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.096 272.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.100 125.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.102 201.0
C (mp-66) <1 1 0> <1 0 0> 0.102 90.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.111 226.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.115 272.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.117 272.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.124 272.4
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.124 201.0
TiO2 (mp-390) <1 1 0> <1 1 1> 0.150 206.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.151 136.2
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.151 272.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.153 175.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.155 272.4
Al (mp-134) <1 1 0> <1 0 1> 0.155 207.6
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.156 207.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.157 125.6
CdS (mp-672) <1 1 1> <1 1 0> 0.158 256.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.161 90.8
Al (mp-134) <1 1 1> <0 0 1> 0.164 201.0
C (mp-66) <1 0 0> <0 0 1> 0.172 25.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.178 201.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.184 201.0
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.186 259.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.187 317.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.188 259.5
Ni (mp-23) <1 1 0> <1 0 1> 0.189 51.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.225 181.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.230 227.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.232 125.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 85 86 0 0 0
85 175 86 0 0 0
86 86 165 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
8.5 -2.7 -3.1 0 0 0
-2.7 8.5 -3.1 0 0 0
-3.1 -3.1 9.2 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 11.3
Shear Modulus GV
67 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.02450 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.02450 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.06190
Piezoelectric Modulus ‖eijmax
0.00248 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.40 -0.06 -0.09
-0.06 8.37 -0.11
-0.09 -0.11 8.27
Dielectric Tensor εij (total)
9.63 0.01 0.02
0.01 9.64 0.03
0.02 0.03 9.67
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.35
Polycrystalline dielectric constant εpoly
(total)
9.65
Refractive Index n
2.89
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: B S Cu_pv
Final Energy/Atom
-5.1031 eV
Corrected Energy
-43.4783 eV
-43.4783 eV = -40.8245 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 156413

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)