material

ZnCu2SnS4

ID:

mp-1025500

DOI:

10.17188/1355298


Tags: kesterite Dicopper zinc tetrathiostannate Cu2FeSnS4 Dicopper(I) zinc tin(IV) tetrasulfide Cu2ZnSnS4 rt normal adamantane structure High pressure experimental phase

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
-0.787 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
4.48 g/cm3

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

Decomposes To
ZnCu2SnS4
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
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 253.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.002 267.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.005 84.4
Si (mp-149) <1 1 0> <1 1 0> 0.006 84.4
Al (mp-134) <1 1 0> <1 1 0> 0.006 253.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.008 253.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.008 237.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.009 327.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.013 29.7
Si (mp-149) <1 0 0> <0 0 1> 0.016 29.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.019 200.0
BN (mp-984) <1 1 0> <1 1 0> 0.020 168.7
CdS (mp-672) <1 0 1> <0 0 1> 0.021 356.8
Ge (mp-32) <1 0 0> <0 0 1> 0.024 267.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.027 168.7
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.028 266.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.031 89.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.041 148.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.042 237.9
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.042 200.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.046 253.1
GaN (mp-804) <1 0 1> <0 0 1> 0.049 327.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.049 253.1
Cu (mp-30) <1 0 0> <0 0 1> 0.050 118.9
GaN (mp-804) <1 0 0> <0 0 1> 0.052 267.6
C (mp-48) <1 0 1> <1 0 1> 0.054 200.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.055 208.1
TiO2 (mp-390) <1 1 1> <0 0 1> 0.057 327.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.062 267.6
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.066 333.3
LaF3 (mp-905) <1 0 0> <1 1 1> 0.066 268.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.069 148.7
Al (mp-134) <1 0 0> <0 0 1> 0.072 148.7
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.076 266.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.078 178.4
Cu (mp-30) <1 1 0> <1 1 0> 0.089 168.7
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.089 327.1
Mg (mp-153) <1 1 0> <1 0 1> 0.093 200.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.094 267.6
Mg (mp-153) <1 1 1> <1 0 0> 0.101 59.7
ZnO (mp-2133) <1 0 1> <1 0 1> 0.101 200.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.103 84.4
SiC (mp-11714) <1 1 0> <0 0 1> 0.104 327.1
C (mp-48) <0 0 1> <0 0 1> 0.104 208.1
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.105 200.0
Ni (mp-23) <1 1 0> <1 0 1> 0.111 333.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.119 89.2
SiC (mp-7631) <0 0 1> <1 0 1> 0.120 66.7
SiC (mp-11714) <0 0 1> <1 0 1> 0.121 66.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.125 148.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 56 55 0 0 0
56 90 55 0 0 0
55 55 92 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
21.3 -8.7 -7.6 0 0 0
-8.7 21.3 -7.6 0 0 0
-7.6 -7.6 20.1 0 0 0
0 0 0 24.7 0 0
0 0 0 0 24.7 0
0 0 0 0 0 23.5
Shear Modulus GV
32 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2SnSe4 (mvc-16089) 0.0459 0.002 4
MnCu2SnS4 (mp-19722) 0.0447 0.000 4
ZnCu2SnSe4 (mp-16564) 0.0459 0.002 4
MnCu2SnSe4 (mp-22400) 0.0413 0.000 4
MnSi(CuTe2)2 (mp-1025540) 0.0866 0.057 4
MgO (mp-776911) 0.1254 0.091 2
CdTe (mp-685146) 0.1733 0.005 2
MgO (mp-775808) 0.1464 0.086 2
BeP2 (mp-27148) 0.1436 0.000 2
CuI (mp-673245) 0.0798 0.009 2
Cr3CdTe4 (mp-984629) 0.0827 0.237 3
Zn3CdS4 (mp-981379) 0.0884 0.016 3
Cu2GeS3 (mp-15252) 0.0821 0.000 3
SiCu2Te3 (mp-675120) 0.0753 0.000 3
Cu2GeSe3 (mp-677105) 0.0798 0.002 3
C (mp-611426) 0.2221 0.144 1
Si (mp-971662) 0.1425 0.063 1
Sn (mp-949028) 0.1416 0.027 1
C (mp-569567) 0.2239 0.173 1
C (mp-569517) 0.2237 0.144 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: Zn Cu_pv Sn_d S
Final Energy/Atom
-4.2043 eV
Corrected Energy
-36.2880 eV
-36.2880 eV = -33.6342 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628893
  • 184478
Submitted by
User remarks:
  • Dicopper zinc tetrathiostannate
  • High pressure experimental phase

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)