material

Ti6Sn5

ID:

mp-20382

DOI:

10.17188/1195499


Tags: Tin titanium (5/6) - hexagonal Tin titanium (5/6)

Material Details

Final Magnetic Moment
0.011 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
-0.368 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
6.81 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.002 276.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.006 225.1
Al (mp-134) <1 1 0> <1 1 0> 0.006 92.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.016 75.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.018 92.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 75.0
GaN (mp-804) <0 0 1> <0 0 1> 0.018 225.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.023 75.0
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.023 276.8
TePb (mp-19717) <1 1 0> <1 0 1> 0.027 184.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.042 92.3
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.049 184.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.055 266.3
Ni (mp-23) <1 1 0> <1 0 1> 0.061 276.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.063 266.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.064 266.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.072 225.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.074 300.1
C (mp-48) <1 0 1> <1 1 0> 0.074 276.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.076 276.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.080 92.3
GaN (mp-804) <1 0 0> <1 0 0> 0.081 319.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.083 92.3
BN (mp-984) <0 0 1> <1 0 0> 0.090 266.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.094 92.3
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.099 213.1
Ge (mp-32) <1 0 0> <1 0 0> 0.104 266.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.108 266.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.109 159.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.131 92.3
CdTe (mp-406) <1 1 0> <1 0 1> 0.134 184.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.135 300.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.144 92.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.157 75.0
InSb (mp-20012) <1 1 0> <1 0 1> 0.161 184.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.167 75.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.175 266.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.178 225.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.197 75.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.199 159.8
BN (mp-984) <1 0 1> <0 0 1> 0.218 225.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.227 92.3
C (mp-48) <0 0 1> <1 1 0> 0.232 184.5
C (mp-66) <1 0 0> <1 0 0> 0.233 319.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.235 159.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.246 300.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.247 319.6
Ge (mp-32) <1 1 0> <1 1 0> 0.250 92.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.250 225.1
Mg (mp-153) <1 1 0> <1 0 0> 0.252 319.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 81 59 0 0 0
81 176 59 0 0 0
59 59 196 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
-0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
7.5 -3 -1.4 0 0 0
-3 7.5 -1.4 0 0 0
-1.4 -1.4 5.9 0 0 0
0 0 0 17.3 0 0
0 0 0 0 17.3 0
0 0 0 0 0 21
Shear Modulus GV
56 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Sn_d
Final Energy/Atom
-6.4987 eV
Corrected Energy
-142.9703 eV
-142.9703 eV = -142.9703 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106088
  • 169009
  • 660295

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)