material

Sn

ID:

mp-7162

DOI:

10.17188/1287078

Warnings: [?]
  1. Volume change > 20.0%

Tags: Tin - HP

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
0.078 eV

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

Energy Above Hull / Atom
0.078 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
7.13 g/cm3

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

Decomposes To
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
Im3m [229]
Hall
-I 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 232.2
GaTe (mp-542812) <0 0 1> <1 1 0> 225.8
C (mp-48) <1 0 0> <1 0 0> 58.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 266.8
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 164.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 143.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 275.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 164.2
GaP (mp-2490) <1 1 1> <1 0 0> 261.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 164.2
CaF2 (mp-2741) <1 1 1> <1 0 0> 261.2
Si (mp-149) <1 1 1> <1 0 0> 261.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 304.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 261.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 102.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 145.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 319.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 130.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 348.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 217.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 87.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 143.7
CsI (mp-614603) <1 1 1> <1 0 0> 217.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 348.9
LaF3 (mp-905) <1 0 0> <1 1 0> 164.2
Te2Mo (mp-602) <1 0 1> <1 1 0> 164.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 225.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 232.2
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 61.6
C (mp-48) <1 1 0> <1 1 0> 164.2
Au (mp-81) <1 1 1> <1 0 0> 362.8
Ag (mp-124) <1 1 1> <1 0 0> 362.8
ZrO2 (mp-2858) <1 1 1> <1 0 0> 261.2
BN (mp-984) <1 0 0> <1 0 0> 58.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 130.6
SiO2 (mp-6930) <0 0 1> <1 1 0> 328.4
Te2W (mp-22693) <0 1 0> <1 1 0> 164.2
BN (mp-984) <0 0 1> <1 1 0> 82.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 82.1
AlN (mp-661) <1 1 0> <1 1 0> 82.1
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 143.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 164.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 184.7
GaSe (mp-1943) <0 0 1> <1 0 0> 101.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 184.7
InAs (mp-20305) <1 1 1> <1 1 0> 328.4
TiO2 (mp-390) <1 0 0> <1 0 0> 72.6
TiO2 (mp-390) <1 1 0> <1 1 0> 102.6
Al2O3 (mp-1143) <1 1 0> <1 0 0> 217.7
TiO2 (mp-390) <1 0 1> <1 0 0> 116.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 64 64 0 0 0
64 3 64 0 0 0
64 64 3 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
-8.4 8 8 0 0 0
8 -8.4 8 0 0 0
8 8 -8.4 0 0 0
0 0 0 61.7 0 0
0 0 0 0 61.7 0
0 0 0 0 0 61.7
Shear Modulus GV
-2 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
-5.29
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Sn_d
Final Energy/Atom
-3.9319 eV
Corrected Energy
-3.9319 eV
-3.9319 eV = -3.9319 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52487

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)