material

ScSnAu

ID:

mp-2894

DOI:

10.17188/1203007


Tags: Gold scandium tin (1/1/1) Scandium gold tin (1/1/1) Scandium gold stannide

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
-0.762 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
8.64 g/cm3

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

Decomposes To
Stable
Band Gap
0.125 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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 0 0> <1 0 0> 0.000 170.1
Cu (mp-30) <1 1 1> <1 1 1> 0.000 294.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.005 212.7
Al (mp-134) <1 0 0> <1 0 0> 0.006 212.7
BN (mp-984) <1 0 1> <1 1 1> 0.006 221.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.019 294.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.029 221.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.034 212.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.055 294.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.055 294.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.056 294.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.056 221.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.059 297.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.082 340.3
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.099 221.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.100 340.3
CdS (mp-672) <0 0 1> <1 1 1> 0.111 294.7
GaN (mp-804) <0 0 1> <1 1 0> 0.131 180.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.135 42.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.143 60.2
TiO2 (mp-390) <0 0 1> <1 1 0> 0.145 300.8
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.145 240.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.145 73.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.154 170.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.155 300.8
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.161 300.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.164 240.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.166 294.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.169 212.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.171 240.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.175 300.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.182 300.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.184 180.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.187 221.0
Ni (mp-23) <1 0 0> <1 0 0> 0.191 212.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.201 340.3
C (mp-66) <1 1 0> <1 0 0> 0.204 340.3
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.204 147.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.215 212.7
Ag (mp-124) <1 0 0> <1 0 0> 0.219 85.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.221 42.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.266 180.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.283 297.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.287 85.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.290 340.3
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.296 60.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.304 212.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.316 340.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.317 212.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.332 212.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 70 70 0 0 0
70 130 70 0 0 0
70 70 130 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
12.3 -4.3 -4.3 0 0 0
-4.3 12.3 -4.3 0 0 0
-4.3 -4.3 12.3 0 0 0
0 0 0 18.6 0 0
0 0 0 0 18.6 0
0 0 0 0 0 18.6
Shear Modulus GV
44 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.34495 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.34495 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.34495
Piezoelectric Modulus ‖eijmax
0.19916 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
21.44 -0.00 0.00
-0.00 21.44 0.00
0.00 0.00 21.44
Dielectric Tensor εij (total)
23.01 -0.00 0.00
-0.00 23.01 0.00
0.00 0.00 23.01
Polycrystalline dielectric constant εpoly
(electronic contribution)
21.44
Polycrystalline dielectric constant εpoly
(total)
23.01
Refractive Index n
4.63
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Sn_d Au
Final Energy/Atom
-5.3001 eV
Corrected Energy
-15.9002 eV
-15.9002 eV = -15.9002 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 415827
  • 245754
  • 160459
  • 612303
  • 58583

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)