material

Cu2SnTe3

ID:

mp-675880

DOI:

10.17188/1282873


Material Details

Final Magnetic Moment
0.001 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
-0.137 eV

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

Energy Above Hull / Atom
0.001 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
5.94 g/cm3

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

Decomposes To
Cu2SnTe3
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
Cc [9]
Hall
C 2yc
Point Group
m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.002 197.6
Al (mp-134) <1 1 1> <1 0 0> 0.002 197.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.006 197.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.007 197.6
BN (mp-984) <0 0 1> <1 0 0> 0.010 98.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.011 197.6
InAs (mp-20305) <1 1 1> <1 0 0> 0.014 197.6
SiC (mp-11714) <1 0 1> <1 0 -1> 0.015 227.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.019 197.6
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.020 197.6
Ni (mp-23) <1 1 1> <1 0 0> 0.026 296.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.026 197.6
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.032 269.0
C (mp-66) <1 1 1> <1 0 0> 0.035 197.6
CdS (mp-672) <0 0 1> <1 0 0> 0.036 197.6
InAs (mp-20305) <1 0 0> <0 1 0> 0.037 269.0
SiC (mp-8062) <1 1 0> <0 1 0> 0.037 53.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.038 296.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.039 269.0
GaSb (mp-1156) <1 0 0> <0 1 0> 0.051 269.0
SiC (mp-8062) <1 0 0> <1 0 -1> 0.061 113.8
BN (mp-984) <1 1 1> <0 1 0> 0.068 269.0
SiO2 (mp-6930) <1 0 0> <1 1 -1> 0.069 251.7
AlN (mp-661) <0 0 1> <0 1 0> 0.071 269.0
PbSe (mp-2201) <1 0 0> <0 1 0> 0.073 269.0
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.079 322.9
WS2 (mp-224) <1 0 0> <0 1 0> 0.085 269.0
LiF (mp-1138) <1 1 0> <0 1 0> 0.095 215.2
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.098 322.9
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.113 161.4
CdSe (mp-2691) <1 1 1> <1 0 0> 0.116 197.6
SiC (mp-8062) <1 1 1> <0 1 0> 0.128 269.0
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.131 215.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.145 269.0
GaSb (mp-1156) <1 1 1> <1 0 0> 0.148 197.6
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.153 269.0
C (mp-48) <1 1 0> <0 1 0> 0.172 269.0
LiGaO2 (mp-5854) <0 0 1> <1 1 -1> 0.181 251.7
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.183 107.6
PbSe (mp-2201) <1 1 1> <1 0 0> 0.195 197.6
SiC (mp-7631) <1 0 0> <0 1 0> 0.200 322.9
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.211 161.4
AlN (mp-661) <1 1 1> <1 1 -1> 0.241 251.7
BN (mp-984) <1 1 0> <1 0 0> 0.249 98.8
GaN (mp-804) <1 0 1> <0 1 0> 0.251 269.0
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.254 215.2
C (mp-48) <1 1 1> <0 1 0> 0.255 269.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.268 98.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.270 197.6
C (mp-48) <0 0 1> <0 1 0> 0.275 215.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 28 28 0 -0 0
28 77 31 0 6 0
28 31 78 0 -7 0
0 0 0 22 0 6
-0 6 -7 0 17 0
0 0 0 6 0 16
Compliance Tensor Sij (10-12Pa-1)
15.1 -3.9 -4 0 0.1 0
-3.9 17.9 -6.6 0 -9.2 0
-4 -6.6 17.8 0 9.4 0
0 0 0 50.3 0 -19.1
0.1 -9.2 9.4 0 65.6 0
0 0 0 -19.1 0 71.3
Shear Modulus GV
21 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnGaNO (mp-558498) 0.1714 0.075 4
ZnGa3N3O (mp-554674) 0.1869 0.048 4
CdCu2GeS4 (mp-13982) 0.1951 0.000 4
Li2FeSiO4 (mp-762540) 0.1844 0.014 4
Li4TiMn3O8 (mp-771622) 0.1892 0.097 4
ZnP2 (mp-2782) 0.2342 0.000 2
ZnP2 (mp-1392) 0.2736 0.003 2
ZnP2 (mp-680550) 0.3491 0.188 2
ZnP2 (mp-11025) 0.2339 0.000 2
FeO (mp-781777) 0.2073 0.076 2
Cu2SnS3 (mp-10519) 0.1750 0.000 3
Cu2SnSe3 (mp-11658) 0.1218 0.000 3
Cu2SnTe3 (mp-13089) 0.1310 0.000 3
SiCu2S3 (mp-561468) 0.2012 0.134 3
Li3CrO4 (mp-770632) 0.1854 0.000 3
C (mp-611426) 0.5525 0.144 1
Si (mp-971662) 0.3639 0.063 1
Sn (mp-949028) 0.3647 0.027 1
Si (mp-971661) 0.5379 0.082 1
Si (mp-165) 0.5530 0.011 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: Cu_pv Sn_d Te
Final Energy/Atom
-3.7429 eV
Corrected Energy
-44.9143 eV
-44.9143 eV = -44.9143 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)