material

CuSn

ID:

mp-10598

DOI:

10.17188/1187217


Tags: Copper tin (1/1)

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
-0.027 eV

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

Energy Above Hull / Atom
0.000 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
7.87 g/cm3

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

Decomposes To
Stable
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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 196.3
Au (mp-81) <1 0 0> <1 0 1> 0.001 52.2
Au (mp-81) <1 1 0> <1 1 0> 0.004 73.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.006 226.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.006 196.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.007 196.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.009 45.3
Ag (mp-124) <1 1 0> <1 1 0> 0.009 73.7
Cu (mp-30) <1 1 0> <1 1 0> 0.010 36.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.013 130.5
Ag (mp-124) <1 0 0> <1 0 1> 0.013 52.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.015 181.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.016 181.2
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.020 313.1
GaTe (mp-542812) <1 0 1> <1 1 0> 0.021 294.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.026 60.4
Te2W (mp-22693) <1 1 1> <0 0 1> 0.028 226.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.029 159.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.033 15.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 1> 0.033 156.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.036 110.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.037 105.7
TePb (mp-19717) <1 0 0> <1 0 1> 0.039 130.5
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.042 78.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.043 221.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.045 159.3
PbSe (mp-2201) <1 0 0> <1 0 1> 0.047 78.3
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.049 234.8
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.051 149.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.053 212.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.054 302.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.055 110.6
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.055 119.5
Si (mp-149) <1 0 0> <1 1 1> 0.055 119.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.056 191.5
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.059 318.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.060 110.6
CdTe (mp-406) <1 0 0> <1 0 1> 0.062 130.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.066 191.5
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.068 313.1
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.069 339.2
Cu (mp-30) <1 0 0> <0 0 1> 0.069 105.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.069 302.0
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.073 199.2
BN (mp-984) <1 0 0> <1 0 0> 0.074 191.5
GaSb (mp-1156) <1 0 0> <1 0 1> 0.075 78.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.075 196.3
InSb (mp-20012) <1 0 0> <1 0 1> 0.077 130.5
Te2W (mp-22693) <1 1 0> <1 1 0> 0.079 110.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.079 302.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 72 44 0 0 0
72 115 44 0 0 0
44 44 140 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
15 -8.8 -2 0 0 0
-8.8 15 -2 0 0 0
-2 -2 8.4 0 0 0
0 0 0 21.5 0 0
0 0 0 0 21.5 0
0 0 0 0 0 47.5
Shear Modulus GV
37 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sn_d
Final Energy/Atom
-4.0807 eV
Corrected Energy
-16.3228 eV
-16.3228 eV = -16.3228 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 629278

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)