material

SnAu5

ID:

mp-30418

DOI:

10.17188/1204826


Tags: Gold tin (5/1)

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
-0.047 eV

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

Energy Above Hull / Atom
0.014 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
16.00 g/cm3

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

Decomposes To
Au + SnAu
Band Gap
0.014 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
R32 [155]
Hall
R 3 2"
Point Group
32
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 304.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.000 93.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 164.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 304.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 23.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 304.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.006 140.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.009 152.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.010 93.8
C (mp-48) <0 0 1> <0 0 1> 0.014 164.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.017 211.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.024 117.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.031 351.8
BN (mp-984) <1 1 1> <1 0 1> 0.031 239.3
SiC (mp-7631) <1 0 1> <1 0 1> 0.032 239.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.035 70.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.039 304.9
Mg (mp-153) <1 0 1> <1 0 1> 0.040 319.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.040 23.5
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.044 239.3
Si (mp-149) <1 0 0> <1 0 1> 0.044 239.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.046 375.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.048 281.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.058 304.9
GaN (mp-804) <1 0 0> <1 0 0> 0.071 152.5
AlN (mp-661) <1 0 1> <0 0 1> 0.075 375.2
BN (mp-984) <0 0 1> <0 0 1> 0.075 70.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.078 281.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.090 351.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.094 281.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.097 264.1
KCl (mp-23193) <1 1 0> <1 0 0> 0.102 228.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.109 351.8
C (mp-48) <1 0 1> <0 0 1> 0.110 258.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.114 258.0
InP (mp-20351) <1 1 0> <1 0 0> 0.114 152.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.116 281.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.118 211.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.119 228.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.125 304.9
GaN (mp-804) <0 0 1> <0 0 1> 0.127 281.4
Cu (mp-30) <1 0 0> <0 0 1> 0.133 117.3
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.133 187.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.139 281.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.150 117.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.152 140.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.154 351.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.155 328.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.163 140.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.173 304.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 111 97 -0 0 0
111 137 97 0 -0 -0
97 97 149 -0 0 0
-0 0 -0 22 0 0
0 0 0 0 22 -0
0 0 0 0 -0 13
Compliance Tensor Sij (10-12Pa-1)
23.3 -15.1 -5.3 0.2 0 0
-15.1 23.3 -5.3 -0.2 0 0
-5.3 -5.3 13.6 0 0 0
0.2 -0.2 0 46.5 0 0
0 0 0 0 46.5 0.5
0 0 0 0 0.5 76.8
Shear Modulus GV
19 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: Sn_d Au
Final Energy/Atom
-3.4439 eV
Corrected Energy
-20.6636 eV
-20.6636 eV = -20.6636 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58589

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)