material

ZnSn3

ID:

mp-980905

DOI:

10.17188/1316293


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
0.130 eV

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

Energy Above Hull / Atom
0.130 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
6.91 g/cm3

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

Decomposes To
Zn + Sn
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
C (mp-48) <0 0 1> <1 0 0> -0.053 273.9
SiC (mp-7631) <1 0 0> <1 0 0> -0.045 328.7
TiO2 (mp-2657) <1 1 1> <1 1 0> -0.031 232.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> -0.025 273.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.025 273.9
LaF3 (mp-905) <0 0 1> <1 0 0> -0.025 273.9
ZnO (mp-2133) <0 0 1> <1 0 0> -0.023 328.7
Fe2O3 (mp-24972) <1 0 0> <1 1 1> -0.014 284.6
InAs (mp-20305) <1 1 1> <1 0 0> -0.011 328.7
Cu (mp-30) <1 1 1> <1 0 0> -0.009 273.9
ZnTe (mp-2176) <1 1 1> <1 0 0> -0.005 328.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 273.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 54.8
BN (mp-984) <0 0 1> <1 1 1> 0.001 284.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.003 219.1
CdS (mp-672) <0 0 1> <1 0 0> 0.004 273.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.004 284.6
Au (mp-81) <1 1 1> <1 0 0> 0.005 273.9
Mg (mp-153) <1 1 0> <1 1 0> 0.005 232.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 273.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.006 309.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.006 309.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.006 219.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.006 94.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.007 328.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.008 284.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.008 232.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.008 164.3
GaN (mp-804) <1 1 0> <1 1 0> 0.009 232.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.011 219.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.012 109.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.013 164.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.013 77.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.014 273.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.016 54.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.017 232.4
PbS (mp-21276) <1 1 1> <1 1 0> 0.019 309.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.022 273.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.023 164.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.023 94.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.023 77.5
InP (mp-20351) <1 1 1> <1 1 0> 0.026 309.9
Mg (mp-153) <0 0 1> <1 1 0> 0.027 309.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.027 273.9
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.028 232.4
C (mp-66) <1 0 0> <1 1 1> 0.029 189.8
C (mp-66) <1 1 0> <1 1 0> 0.029 309.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.032 232.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.036 284.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.036 94.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 50 50 0 0 0
50 48 50 0 0 0
50 50 48 0 0 0
0 0 0 -2 0 0
0 0 0 0 -2 0
0 0 0 0 0 -2
Compliance Tensor Sij (10-12Pa-1)
-542.5 274.7 274.7 0 0 0
274.7 -542.5 274.7 0 0 0
274.7 274.7 -542.5 0 0 0
0 0 0 -431.7 0 0
0 0 0 0 -431.7 0
0 0 0 0 0 -431.7
Shear Modulus GV
-2 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
-1 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
2.46
Poisson's Ratio
0.51

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Sn_d
Final Energy/Atom
-3.1947 eV
Corrected Energy
-12.7789 eV
-12.7789 eV = -12.7789 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)