material

Cu3Sn

ID:

mp-581786

DOI:

10.17188/1276895


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
Non-magnetic
Formation Energy / Atom
0.004 eV

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

Energy Above Hull / Atom
0.017 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
8.90 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
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 ↑ ↓

  • 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]
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.010 169.4
InAs (mp-20305) <1 0 0> <0 1 0> 0.017 190.0
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.024 190.0
AlN (mp-661) <0 0 1> <0 1 0> 0.025 118.8
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.026 118.8
Si (mp-149) <1 0 0> <0 1 0> 0.030 118.8
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.032 332.6
PbS (mp-21276) <1 1 0> <1 0 1> 0.035 101.8
InAs (mp-20305) <1 1 1> <0 1 0> 0.037 332.6
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.039 305.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.039 95.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.041 185.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.044 212.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.046 142.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.050 95.0
TePb (mp-19717) <1 0 0> <1 1 0> 0.051 213.6
MgO (mp-1265) <1 1 0> <1 0 1> 0.053 101.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.056 53.0
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.058 63.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.062 71.2
BN (mp-984) <1 1 0> <0 1 0> 0.062 166.3
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.066 47.5
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.067 132.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.071 132.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.072 35.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.076 169.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.076 233.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.080 132.5
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.087 95.0
Te2W (mp-22693) <1 1 0> <0 1 1> 0.087 222.8
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.088 95.0
BN (mp-984) <1 1 1> <0 0 1> 0.091 275.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.093 53.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.094 178.0
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.095 101.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.096 142.4
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.099 289.9
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.099 237.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.101 211.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.103 237.6
C (mp-48) <1 0 1> <1 0 0> 0.104 79.5
Cu (mp-30) <1 0 0> <0 1 1> 0.107 159.1
NaCl (mp-22862) <1 1 0> <1 0 1> 0.107 135.7
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.109 237.6
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.110 211.8
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.112 211.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.114 132.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.115 53.0
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.117 207.1
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.120 166.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 81 88 0 0 0
81 162 83 0 0 0
88 83 180 0 0 0
0 0 0 50 0 0
0 0 0 0 46 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
12.9 -4.2 -4.4 0 0 0
-4.2 9.5 -2.4 0 0 0
-4.4 -2.4 8.8 0 0 0
0 0 0 19.8 0 0
0 0 0 0 21.6 0
0 0 0 0 0 32.1
Shear Modulus GV
40 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sn_d
Final Energy/Atom
-4.0727 eV
Corrected Energy
-32.5816 eV
-32.5816 eV = -32.5816 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103103

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)