material

Sn4Au

ID:

mp-1393

DOI:

10.17188/1189819


Tags: Gold stannide (1/4)

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
-0.069 eV

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

Energy Above Hull / Atom
0.008 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
8.46 g/cm3

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

Decomposes To
Sn2Au + Sn
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
Ccce [68]
Hall
C 2 2 1bc
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]
Mg (mp-153) <1 0 0> <1 0 0> 0.004 317.6
CdTe (mp-406) <1 0 0> <0 1 0> 0.005 43.9
InSb (mp-20012) <1 0 0> <0 1 0> 0.008 43.9
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.008 219.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.008 79.4
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.012 43.9
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.016 219.5
PbSe (mp-2201) <1 0 0> <0 1 0> 0.022 351.1
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.025 307.2
Cu (mp-30) <1 1 0> <0 1 0> 0.035 351.1
GaSb (mp-1156) <1 0 0> <0 1 0> 0.039 351.1
Au (mp-81) <1 0 0> <0 1 0> 0.041 87.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.042 307.2
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.042 307.2
GaSe (mp-1943) <1 1 1> <1 0 0> 0.043 238.2
Ni (mp-23) <1 0 0> <0 1 0> 0.045 219.5
Te2W (mp-22693) <0 0 1> <1 1 1> 0.051 241.7
C (mp-66) <1 0 0> <0 1 0> 0.052 219.5
CdSe (mp-2691) <1 0 0> <0 1 0> 0.056 351.1
InP (mp-20351) <1 0 0> <0 1 0> 0.056 175.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.063 238.2
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.070 351.1
Au (mp-81) <1 1 0> <1 1 0> 0.072 272.2
LiF (mp-1138) <1 0 0> <0 1 0> 0.073 219.5
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.073 307.2
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.078 219.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.080 181.4
Cu (mp-30) <1 0 0> <0 1 0> 0.084 219.5
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.093 43.9
Ag (mp-124) <1 0 0> <0 1 0> 0.094 87.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.112 79.4
GaSe (mp-1943) <1 1 0> <1 0 0> 0.113 238.2
Ag (mp-124) <1 1 0> <1 1 0> 0.113 272.2
GaSe (mp-1943) <0 0 1> <0 1 0> 0.128 307.2
SiC (mp-8062) <1 0 0> <0 1 0> 0.132 175.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.135 219.5
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.144 351.1
TePb (mp-19717) <1 0 0> <0 1 0> 0.147 43.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.152 241.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.168 181.4
Mg (mp-153) <1 0 1> <1 0 1> 0.169 112.6
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.178 351.1
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.185 219.5
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.185 263.3
GaP (mp-2490) <1 1 1> <0 1 0> 0.187 263.3
InAs (mp-20305) <1 0 0> <0 1 0> 0.198 351.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.200 238.2
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.200 263.3
GaN (mp-804) <1 0 1> <1 1 0> 0.211 272.2
Au (mp-81) <1 1 1> <0 0 1> 0.224 239.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 47 35 0 0 0
47 64 40 0 0 0
35 40 77 0 0 0
0 0 0 3 0 0
0 0 0 0 27 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
24.9 -16.6 -2.7 0 0 0
-16.6 34.4 -10.5 0 0 0
-2.7 -10.5 19.8 0 0 0
0 0 0 293.7 0 0
0 0 0 0 36.4 0
0 0 0 0 0 115.6
Shear Modulus GV
14 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
3.36
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
52
U Values
--
Pseudopotentials
VASP PAW: Sn_d Au
Final Energy/Atom
-3.9317 eV
Corrected Energy
-39.3169 eV
-39.3169 eV = -39.3169 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 151194
  • 612348

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)