material

ScSn2

ID:

mp-2398

DOI:

10.17188/1199842


Tags: Scandium tin (1/2)

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
-0.466 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
6.53 g/cm3

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

Decomposes To
Stable
Band Gap
0.029 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 146.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 165.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 165.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.006 146.7
C (mp-48) <1 1 0> <1 0 0> 0.014 134.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.017 128.4
Ge (mp-32) <1 0 0> <0 0 1> 0.024 165.0
C (mp-66) <1 0 0> <0 0 1> 0.027 165.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.032 73.3
MgO (mp-1265) <1 1 1> <1 1 0> 0.042 189.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.047 165.0
C (mp-48) <1 1 1> <1 0 0> 0.052 134.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.058 275.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.059 220.0
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.074 275.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.075 348.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.076 256.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.079 275.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.081 189.6
AlN (mp-661) <1 1 1> <0 0 1> 0.088 311.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.089 18.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.097 73.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.100 275.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.118 348.4
C (mp-48) <0 0 1> <0 0 1> 0.141 128.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.161 311.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.173 311.7
GaN (mp-804) <0 0 1> <0 0 1> 0.183 238.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.187 36.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.189 146.7
BN (mp-984) <1 1 1> <1 0 0> 0.189 134.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.191 330.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.194 293.4
Ni (mp-23) <1 1 1> <0 0 1> 0.203 146.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.214 165.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.223 91.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.224 311.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.225 330.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.225 146.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.225 293.4
CdS (mp-672) <0 0 1> <0 0 1> 0.226 91.7
Ni (mp-23) <1 1 0> <0 0 1> 0.227 256.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.231 330.0
BN (mp-984) <0 0 1> <0 0 1> 0.233 55.0
Si (mp-149) <1 0 0> <0 0 1> 0.237 146.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.237 110.0
Mg (mp-153) <0 0 1> <0 0 1> 0.243 183.4
InP (mp-20351) <1 1 1> <0 0 1> 0.244 183.4
GaN (mp-804) <1 0 0> <0 0 1> 0.245 183.4
C (mp-66) <1 1 1> <0 0 1> 0.246 110.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 65 38 0 0 0
65 104 38 0 0 0
38 38 94 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
16.4 -9.1 -2.9 0 0 0
-9.1 16.4 -2.9 0 0 0
-2.9 -2.9 12.9 0 0 0
0 0 0 28.8 0 0
0 0 0 0 28.8 0
0 0 0 0 0 17.3
Shear Modulus GV
36 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Sn_d
Final Energy/Atom
-5.2496 eV
Corrected Energy
-62.9953 eV
-62.9953 eV = -62.9953 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106965
  • 170062

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)