material

Sn4Au

ID:

mp-1393

DOI:

10.17188/1189819


Tags: High pressure experimental phase Gold stannide (1/4) Gold tin (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
-0.077 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
8.45 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
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb(ThSe3)2 (mp-9523) 0.6579 0.000 3
Li4HN (mp-30228) 0.6814 0.002 3
BaCaI4 (mp-753709) 0.6300 0.069 3
K(USe3)2 (mp-12414) 0.6814 0.000 3
Sr5(Br4Cl)2 (mp-28021) 0.6734 0.005 3
CeMnSbO (mp-542723) 0.5702 0.114 4
SmMnSbO (mp-510488) 0.5840 0.078 4
NdMnSbO (mp-18755) 0.5833 0.054 4
CeZnSbO (mp-909296) 0.5765 0.034 4
CeZnSbO (mp-22620) 0.5785 0.029 4
Sn4Ir (mp-31277) 0.4149 0.003 2
Sn4Pt (mp-20662) 0.2345 0.000 2
Sn4Pd (mp-2128) 0.2959 0.000 2
HfTe3 (mp-1025459) 0.4610 0.015 2
Sn4Ir (mp-1080586) 0.4184 0.000 2
Nd5Fe5As5O4F (mp-698941) 0.6520 0.160 5
Ce8Fe8As8O7F (mp-705511) 0.6312 0.113 5
SrNd7Fe8(AsO)8 (mp-705458) 0.6022 0.162 5
Sm6Fe6As6O5F (mp-697821) 0.5976 0.169 5
SrNd5Fe6(AsO)6 (mp-694989) 0.6354 0.172 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sn_d Au
Final Energy/Atom
-3.9393 eV
Corrected Energy
-39.3934 eV
-39.3934 eV = -39.3934 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151194
  • 58588
  • 612348
Submitted by
User remarks:
  • High pressure experimental phase
  • Gold stannide (1/4)

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)