material

ScSnAu

ID:

mp-6919

DOI:

10.17188/1282033


Tags: 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
-0.694 eV

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

Energy Above Hull / Atom
0.068 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
9.10 g/cm3

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

Decomposes To
ScSnAu
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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 1> <0 0 1> 0.007 347.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.010 164.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.016 229.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.016 237.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.024 128.1
C (mp-66) <1 0 0> <1 0 0> 0.030 231.5
WS2 (mp-224) <1 0 1> <1 1 0> 0.033 229.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.035 274.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.038 189.0
C (mp-48) <0 0 1> <0 0 1> 0.046 164.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.046 231.5
Ge (mp-32) <1 1 0> <1 0 1> 0.051 189.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.053 164.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.054 231.5
BN (mp-984) <1 0 0> <1 0 0> 0.060 231.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.064 237.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.065 219.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.075 198.4
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.084 229.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.087 264.6
GaAs (mp-2534) <1 1 0> <1 0 1> 0.089 189.0
TePb (mp-19717) <1 1 0> <1 0 1> 0.098 302.3
Cu (mp-30) <1 1 0> <1 0 0> 0.110 297.6
BN (mp-984) <0 0 1> <0 0 1> 0.113 237.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.115 91.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.120 171.8
CdS (mp-672) <1 1 0> <1 0 0> 0.121 99.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.124 292.7
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.125 189.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.138 231.5
Mg (mp-153) <0 0 1> <0 0 1> 0.139 164.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.147 151.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.159 146.4
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.161 229.1
SiC (mp-7631) <1 1 0> <1 1 1> 0.162 240.5
Al (mp-134) <1 1 0> <0 0 1> 0.163 91.5
CdS (mp-672) <1 0 1> <1 1 0> 0.167 229.1
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.169 231.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.169 286.4
CdS (mp-672) <1 0 0> <1 0 0> 0.189 231.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.191 128.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.192 219.5
Mg (mp-153) <1 0 0> <1 0 1> 0.198 264.6
Cu (mp-30) <1 0 0> <1 0 0> 0.201 231.5
KCl (mp-23193) <1 1 0> <0 0 1> 0.205 292.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.211 128.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.220 330.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.221 171.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.222 264.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.231 146.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 89 44 0 0 0
89 153 44 0 0 0
44 44 108 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
10.2 -5.4 -2 0 0 0
-5.4 10.2 -2 0 0 0
-2 -2 10.8 0 0 0
0 0 0 25.5 0 0
0 0 0 0 25.5 0
0 0 0 0 0 31.2
Shear Modulus GV
38 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Sn_d Au
Final Energy/Atom
-5.2318 eV
Corrected Energy
-31.3908 eV
-31.3908 eV = -31.3908 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 245753

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)