material

Zn3Sn

ID:

mp-971950

DOI:

10.17188/1313680


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
0.143 eV

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

Energy Above Hull / Atom
0.143 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
6.97 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
GaN (mp-804) <1 1 0> <1 0 0> -0.042 144.7
Mg (mp-153) <1 1 0> <1 0 0> -0.034 144.7
NdGaO3 (mp-3196) <1 1 1> <1 1 0> -0.003 204.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> -0.001 253.3
LiAlO2 (mp-3427) <1 1 0> <1 0 1> -0.000 280.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.002 154.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.002 223.3
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.002 325.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.003 153.5
Ag (mp-124) <1 1 1> <1 1 1> 0.003 269.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.003 108.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.004 323.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.004 137.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.005 85.9
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.005 153.5
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.005 108.6
GaN (mp-804) <1 1 1> <0 0 1> 0.006 274.9
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.007 320.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.007 137.4
InAs (mp-20305) <1 0 0> <1 1 0> 0.007 153.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.008 108.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.008 325.7
Ni (mp-23) <1 1 0> <1 0 1> 0.009 280.4
Au (mp-81) <1 1 1> <1 1 1> 0.009 269.9
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.014 280.4
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.016 255.9
CdSe (mp-2691) <1 0 0> <1 1 0> 0.016 153.5
CdSe (mp-2691) <1 1 0> <1 0 0> 0.016 108.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.017 154.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.017 326.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.018 257.7
Ag (mp-124) <1 0 0> <0 0 1> 0.018 17.2
LaF3 (mp-905) <0 0 1> <1 0 1> 0.018 320.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.018 257.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.018 144.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.018 85.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.020 289.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.020 343.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.021 206.1
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.021 160.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.022 326.4
BN (mp-984) <0 0 1> <1 0 0> 0.022 108.6
CdS (mp-672) <1 0 0> <0 0 1> 0.022 85.9
Mg (mp-153) <1 0 0> <1 0 1> 0.024 200.3
GaN (mp-804) <0 0 1> <0 0 1> 0.024 240.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.026 137.4
GaSb (mp-1156) <1 0 0> <1 1 0> 0.026 153.5
GaSb (mp-1156) <1 1 0> <1 0 0> 0.026 108.6
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.027 320.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.027 274.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
56 49 45 0 0 0
49 56 45 0 0 0
45 45 78 0 0 0
0 0 0 -8 0 0
0 0 0 0 -8 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
78.2 -58.9 -11.3 0 0 0
-58.9 78.2 -11.3 0 0 0
-11.3 -11.3 26 0 0 0
0 0 0 -118.3 0 0
0 0 0 0 -118.3 0
0 0 0 0 0 443
Shear Modulus GV
0 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
-4.74
Poisson's Ratio
0.46

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
-1.8140 eV
Corrected Energy
-7.2558 eV
-7.2558 eV = -7.2558 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)