material

Cu3Sn
ID:

mp-13138
DOI:

10.17188/1189408

Tags: Copper tin (3/1)

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
0.006 eV

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

Energy Above Hull / Atom
0.020 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
8.88 g/cm3

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

Decomposes To
Cu + CuSn
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 106.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 239.3
BN (mp-984) <0 0 1> <1 0 0> 0.003 120.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.004 345.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.004 79.8
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.007 208.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.011 251.2
BN (mp-984) <1 1 0> <1 1 0> 0.011 167.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.012 313.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.013 26.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.013 26.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.019 106.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.020 186.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.021 96.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.023 48.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.029 125.2
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.029 216.9
Ni (mp-23) <1 0 0> <1 1 0> 0.037 333.9
Cu (mp-30) <1 1 0> <1 1 1> 0.038 148.5
CdS (mp-672) <0 0 1> <0 0 1> 0.039 106.3
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.043 208.7
InP (mp-20351) <1 1 1> <0 0 1> 0.043 186.1
Mg (mp-153) <0 0 1> <0 0 1> 0.044 26.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.046 289.2
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.046 167.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.048 96.4
Mg (mp-153) <1 1 1> <1 0 0> 0.048 120.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.050 79.8
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.050 167.0
GaN (mp-804) <0 0 1> <0 0 1> 0.061 26.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.061 216.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.065 192.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.065 96.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.066 96.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.074 192.8
CdS (mp-672) <1 1 1> <1 1 0> 0.075 208.7
Si (mp-149) <1 0 0> <1 0 0> 0.076 120.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.077 53.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.079 120.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.081 192.8
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.082 346.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.083 53.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.083 53.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.084 186.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.086 186.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.088 208.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.089 192.8
TiO2 (mp-390) <1 0 1> <1 1 1> 0.089 198.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.091 192.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.093 106.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
138 86 83 -0 -0 0
86 138 83 -0 0 0
83 83 182 0 0 0
0 -0 0 50 0 0
0 0 0 0 50 0
0 0 0 -0 0 26
Compliance Tensor Sij (10-12Pa-1)
13 -6.2 -3.1 0 0 0
-6.2 13 -3.1 0 0 0
-3.1 -3.1 8.3 0 0 0
0 0 0 19.9 0 0
0 0 0 0 19.9 0
0 0 0 0 0 38.4
Shear Modulus GV
39 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.34

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.6392 0.028 4
CrFeCoNi (mp-1012640) 0.4360 0.057 4
Mn3Ir (mp-864735) 0.0467 0.000 2
Be3Rh (mp-864894) 0.1460 0.000 2
InNi3 (mp-22469) 0.0985 0.027 2
Zn3Hg (mp-972095) 0.1396 0.110 2
TbAg3 (mp-981748) 0.1365 0.020 2
Cr7Ni20Mo3 (mp-768654) 0.5678 0.014 3
Cr8Ni50Mo17 (mp-766895) 0.5339 0.027 3
YEr4Al15 (mp-979428) 0.5148 0.001 3
Cr11Ni40Mo9 (mp-766580) 0.5306 0.019 3
Zn2CuAu (mp-12759) 0.4172 0.000 3
Er (mp-99) 0.5216 0.000 1
Tm (mp-143) 0.5232 0.000 1
Be (mp-87) 0.5231 0.000 1
Ho (mp-144) 0.5212 0.000 1
Tl (mp-972351) 0.5005 0.014 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
28
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sn_d
Final Energy/Atom
-4.0701 eV
Corrected Energy
-32.5612 eV
-32.5612 eV = -32.5612 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 162569
Submitted by

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)