material

Sn

ID:

mp-84

DOI:

10.17188/1308079


Tags: Tin - beta Tin - metallic, beta Tin

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
0.047 eV

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

Energy Above Hull / Atom
0.047 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
6.94 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 175.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 175.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.001 316.3
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.008 221.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.012 316.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.020 316.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.022 281.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.022 189.7
AlN (mp-661) <1 1 1> <1 0 1> 0.029 200.2
InP (mp-20351) <1 1 1> <1 1 0> 0.029 243.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.030 281.2
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.034 160.1
Ag (mp-124) <1 1 1> <1 0 1> 0.034 120.1
C (mp-66) <1 0 0> <1 1 0> 0.039 216.8
Au (mp-81) <1 1 1> <1 0 1> 0.040 120.1
InP (mp-20351) <1 0 0> <0 0 1> 0.043 35.1
Au (mp-81) <1 0 0> <0 0 1> 0.048 35.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.054 175.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.060 243.9
GaN (mp-804) <1 0 1> <1 1 0> 0.076 189.7
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.078 133.2
Cu (mp-30) <1 1 1> <1 0 1> 0.078 160.1
SiC (mp-11714) <1 1 1> <1 1 1> 0.080 221.9
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.086 133.2
KCl (mp-23193) <1 1 1> <1 0 1> 0.091 280.2
Te2W (mp-22693) <0 1 1> <1 1 1> 0.092 177.5
Mg (mp-153) <1 0 0> <1 1 1> 0.096 133.2
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.098 280.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.102 316.3
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.102 162.6
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.103 280.2
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.109 160.1
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.109 210.8
Ag (mp-124) <1 0 0> <0 0 1> 0.110 35.1
BN (mp-984) <1 1 1> <1 0 0> 0.111 306.6
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.117 310.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.125 306.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.126 316.3
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.129 81.3
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.145 108.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.153 175.7
TiO2 (mp-390) <1 1 0> <1 1 1> 0.154 310.7
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.156 271.0
GaP (mp-2490) <1 1 1> <1 0 1> 0.157 160.1
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.159 310.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.160 133.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.162 133.2
CdS (mp-672) <1 1 0> <1 0 1> 0.167 200.2
Mg (mp-153) <1 0 1> <1 1 0> 0.168 189.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.169 175.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 27 27 0 0 0
27 74 35 0 0 0
27 35 74 0 0 0
0 0 0 22 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
13.8 -3.4 -3.4 0 0 0
-3.4 18.1 -7.2 0 0 0
-3.4 -7.2 18.1 0 0 0
0 0 0 46.3 0 0
0 0 0 0 52.6 0
0 0 0 0 0 52.6
Shear Modulus GV
22 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
174
U Values
--
Pseudopotentials
VASP PAW: Sn_d
Final Energy/Atom
-3.9631 eV
Corrected Energy
-7.9261 eV
-7.9261 eV = -7.9261 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40037
  • 52486
  • 106071
  • 52269
  • 600686
  • 652720
  • 43415
  • 106072
  • 40038
  • 654522
  • 43613
  • 53790

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)