material

Cu10Sn3

ID:

mp-568495

DOI:

10.17188/1274462


Tags: Copper tin (20/6)

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
0.011 eV

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

Energy Above Hull / Atom
0.023 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
8.84 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 [173]
Hall
P 6c
Point Group
6
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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 140.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 140.8
GaN (mp-804) <0 0 1> <0 0 1> 0.003 187.7
Mg (mp-153) <0 0 1> <0 0 1> 0.004 140.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.004 187.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.007 328.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.017 233.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.020 140.8
AlN (mp-661) <0 0 1> <0 0 1> 0.023 328.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.028 328.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.047 175.2
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.070 224.8
CsI (mp-614603) <1 1 0> <1 0 0> 0.071 175.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.071 175.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.071 101.2
CdS (mp-672) <1 1 0> <1 0 1> 0.074 149.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.092 140.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.102 175.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.108 328.5
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.111 175.2
AlN (mp-661) <1 0 0> <1 1 0> 0.115 202.3
SiC (mp-8062) <1 1 0> <1 0 1> 0.116 299.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.119 233.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.119 292.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.124 328.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.128 175.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.136 328.5
BN (mp-984) <0 0 1> <1 0 0> 0.140 175.2
AlN (mp-661) <1 0 1> <0 0 1> 0.141 234.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.146 328.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.148 116.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.152 93.9
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.157 224.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.162 328.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.165 233.7
C (mp-48) <1 1 1> <1 0 0> 0.171 233.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.185 234.7
InP (mp-20351) <1 1 1> <0 0 1> 0.186 187.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.190 292.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.193 328.5
Cu (mp-30) <1 1 0> <1 0 1> 0.193 74.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.195 233.7
C (mp-48) <1 1 0> <1 1 0> 0.196 101.2
Ni (mp-23) <1 1 0> <1 0 1> 0.197 299.7
C (mp-48) <1 0 0> <1 0 0> 0.197 58.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.214 281.6
Au (mp-81) <1 1 0> <1 1 1> 0.221 223.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.224 233.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.224 233.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.235 292.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 87 71 0 0 0
87 172 71 0 0 0
71 71 190 0 0 0
0 -0 0 32 0 -0
-0 -0 0 0 32 0
0 0 0 -0 -0 43
Compliance Tensor Sij (10-12Pa-1)
8.2 -3.4 -1.8 0 0 0
-3.4 8.2 -1.8 0 0 0
-1.8 -1.8 6.6 0 0 0
0 0 0 31.4 0 0
0 0 0 0 31.4 0
0 0 0 0 0 23.3
Shear Modulus GV
42 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sn_d
Final Energy/Atom
-4.0676 eV
Corrected Energy
-105.7567 eV
-105.7567 eV = -105.7567 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1847

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)