material

SnAu

ID:

mp-1775

DOI:

10.17188/1192670


Tags: Yuanjiangite Gold 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
-0.183 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
10.94 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]
Cu (mp-30) <1 1 1> <0 0 1> 0.013 67.6
Mg (mp-153) <1 0 1> <0 0 1> 0.013 321.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.014 50.7
BN (mp-984) <1 0 0> <0 0 1> 0.015 135.3
BN (mp-984) <0 0 1> <0 0 1> 0.019 152.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.020 270.6
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.028 332.3
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.029 270.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.030 67.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.035 304.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.036 270.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.036 150.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.037 67.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.037 270.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.037 67.6
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.038 130.1
C (mp-66) <1 1 0> <0 0 1> 0.039 270.6
NaCl (mp-22862) <1 0 0> <1 1 0> 0.039 130.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.041 135.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.042 135.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.050 321.3
MgO (mp-1265) <1 0 0> <1 1 0> 0.051 216.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.051 270.6
Au (mp-81) <1 1 0> <1 0 1> 0.053 271.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.053 355.1
Al (mp-134) <1 0 0> <1 1 0> 0.053 130.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.054 67.6
ZnO (mp-2133) <1 0 1> <1 1 1> 0.065 139.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.067 355.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.069 67.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.071 270.6
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.076 346.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.079 67.6
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.079 232.7
BN (mp-984) <1 1 0> <0 0 1> 0.081 33.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.081 125.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.083 270.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.084 270.6
Ag (mp-124) <1 1 0> <1 0 1> 0.086 271.9
C (mp-48) <1 0 1> <0 0 1> 0.089 219.8
C (mp-66) <1 0 0> <1 0 1> 0.089 241.7
Ag (mp-124) <1 1 1> <0 0 1> 0.101 118.4
Te2W (mp-22693) <1 1 1> <1 0 0> 0.102 225.3
C (mp-48) <0 0 1> <0 0 1> 0.102 67.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.107 270.6
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.108 216.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.111 67.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.112 275.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.113 16.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.121 175.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 66 52 0 0 0
66 90 52 0 0 0
52 52 131 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
25.6 -16.9 -3.5 0 0 0
-16.9 25.6 -3.5 0 0 0
-3.5 -3.5 10.4 0 0 0
0 0 0 41.5 0 0
0 0 0 0 41.5 0
0 0 0 0 0 85
Shear Modulus GV
21 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Sn_d Au
Final Energy/Atom
-3.8246 eV
Corrected Energy
-15.2986 eV
-15.2986 eV = -15.2986 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612347
  • 612356
  • 56262

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)