material

CuSbPbS3

ID:

mp-649774

DOI:

10.17188/1280917


Tags: Lead copper antimony trisulfide Bournonite Copper(I) lead antimony sulfide Copper(I) lead trithioantimonate(III)

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
-0.674 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
5.63 g/cm3

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

Decomposes To
CuSbS2 + PbS
Band Gap
0.770 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]
PbSe (mp-2201) <1 1 0> <1 0 0> 0.001 219.2
GaSb (mp-1156) <1 1 0> <1 0 0> 0.001 219.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.002 219.2
GaTe (mp-542812) <1 0 1> <0 0 1> 0.002 196.0
Mg (mp-153) <1 1 0> <0 0 1> 0.002 261.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.007 261.4
Ag (mp-124) <1 1 0> <1 0 1> 0.009 98.0
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.009 219.2
GaSe (mp-1943) <1 0 0> <1 1 0> 0.010 201.7
Au (mp-81) <1 1 0> <1 0 1> 0.010 98.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.010 261.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.011 292.2
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.013 294.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.014 219.2
AlN (mp-661) <1 1 0> <0 0 1> 0.014 326.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.017 292.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.018 292.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.023 219.2
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.023 219.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.023 130.7
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.024 278.1
CdS (mp-672) <1 0 1> <1 0 0> 0.026 292.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.027 219.2
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.027 190.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.029 219.2
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.037 190.8
C (mp-66) <1 1 0> <1 0 1> 0.040 196.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.040 146.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.043 292.2
Mg (mp-153) <0 0 1> <0 0 1> 0.044 130.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.044 130.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.047 130.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.050 326.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.051 219.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.052 326.7
C (mp-66) <1 1 1> <1 0 0> 0.055 219.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.056 219.2
SiC (mp-11714) <1 0 0> <0 1 0> 0.056 278.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.063 130.7
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.065 326.7
InP (mp-20351) <1 0 0> <0 1 1> 0.066 286.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.069 292.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.072 130.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.072 130.7
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.075 208.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.077 326.7
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.078 278.1
GaP (mp-2490) <1 1 1> <0 1 0> 0.079 208.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.080 261.4
Mg (mp-153) <1 0 1> <0 1 0> 0.083 278.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 12 14 0 0 0
12 22 18 0 0 0
14 18 70 0 0 0
0 0 0 16 0 0
0 0 0 0 12 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
40.1 -20.2 -2.6 0 0 0
-20.2 67.6 -13.8 0 0 0
-2.6 -13.8 18.4 0 0 0
0 0 0 64.1 0 0
0 0 0 0 80.6 0
0 0 0 0 0 54.3
Shear Modulus GV
15 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
1.33
Poisson's Ratio
0.24

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KNb(AgSe2)2 (mp-567177) 0.6180 0.000 4
KTa(AgSe2)2 (mp-571288) 0.6291 0.000 4
Ba3Bi(ClO)3 (mp-556855) 0.6617 0.000 4
SbPb2S2I3 (mp-578882) 0.5855 0.026 4
CuAsPbS3 (mp-628643) 0.3914 0.000 4
Bi2O3 (mp-23262) 0.7356 0.000 2
NaP5 (mp-31086) 0.6881 0.011 2
Rb2Hg3Te4 (mp-29107) 0.6060 0.000 3
Rb3InP2 (mp-541766) 0.6486 0.000 3
SrSn3Sb4 (mp-866805) 0.6172 0.000 3
K3AlAs2 (mp-541682) 0.6383 0.000 3
K3GaS3 (mp-541686) 0.6639 0.000 3
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
18
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sb Pb_d S
Final Energy/Atom
-4.3938 eV
Corrected Energy
-113.4118 eV
-113.4118 eV = -105.4503 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182267
  • 36477
  • 14303

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)