material

Ti2Sn
ID:

mp-30875
DOI:

10.17188/1205228

Tags: High pressure experimental phase Tin titanium (1/2) Titanium tin (2/1)

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
-0.331 eV

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

Energy Above Hull / Atom
< 0.001 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
6.45 g/cm3

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

Decomposes To
Ti5Sn3 + Ti3Sn
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 254.4
BN (mp-984) <0 0 1> <0 0 1> 0.004 137.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.013 137.0
Te2W (mp-22693) <0 1 1> <1 0 1> 0.016 232.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.016 254.4
Ni (mp-23) <1 1 1> <0 0 1> 0.028 254.4
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.030 302.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.032 53.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.042 313.1
AlN (mp-661) <1 0 1> <1 0 1> 0.044 232.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.049 92.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.064 313.1
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.065 201.6
Mg (mp-153) <0 0 1> <0 0 1> 0.079 78.3
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.083 151.2
C (mp-48) <0 0 1> <1 1 0> 0.091 185.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.103 58.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.105 176.1
AlN (mp-661) <0 0 1> <0 0 1> 0.105 58.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.114 58.7
GaTe (mp-542812) <0 0 1> <1 1 1> 0.118 151.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.121 156.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.122 273.9
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.128 166.0
InAs (mp-20305) <1 0 0> <1 1 1> 0.129 151.2
Si (mp-149) <1 0 0> <1 0 0> 0.133 241.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.133 139.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.134 321.8
Ag (mp-124) <1 1 0> <0 0 1> 0.134 97.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.139 241.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.143 187.7
Ag (mp-124) <1 0 0> <0 0 1> 0.145 137.0
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.149 151.2
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.155 332.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.163 293.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.170 78.3
Au (mp-81) <1 1 0> <0 0 1> 0.170 97.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.171 78.3
C (mp-48) <1 0 0> <1 0 1> 0.178 332.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.179 151.2
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.185 66.4
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.188 166.0
InSb (mp-20012) <1 0 0> <1 0 1> 0.197 132.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.204 232.2
SiC (mp-8062) <1 0 0> <1 1 1> 0.209 151.2
CdTe (mp-406) <1 0 0> <1 0 1> 0.209 132.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.214 214.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.220 132.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.221 26.8
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.265 166.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
208 101 43 0 0 0
101 208 43 0 0 0
43 43 250 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.9 -0.6 0 0 0
-2.9 6.3 -0.6 0 0 0
-0.6 -0.6 4.2 0 0 0
0 0 0 20.2 0 0
0 0 0 0 20.2 0
0 0 0 0 0 18.6
Shear Modulus GV
63 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnCoSn (mp-1024996) 0.0213 0.546 3
VFeSb (mp-1077808) 0.0213 0.481 3
UCuSn (mp-1072756) 0.0069 0.014 3
SrSbAu (mp-11815) 0.0283 0.315 3
SrAgSb (mp-11217) 0.0236 0.211 3
Fe2Sn (mp-510164) 0.0340 0.199 2
NiS2 (mp-849075) 0.0541 1.100 2
Fe2Sn (mp-580763) 0.0339 0.199 2
NbAu2 (mp-1606) 0.0434 0.000 2
In2Bi (mp-571172) 0.0383 0.064 2
Ti (mp-72) 0.2677 0.000 1
Li (mp-1063005) 0.0412 0.013 1
Hf (mp-1009460) 0.2571 0.042 1
Hg (mp-10861) 0.0153 0.003 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Sn_d
Final Energy/Atom
-6.9319 eV
Corrected Energy
-41.5914 eV
-41.5914 eV = -41.5914 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106086
  • 182428
  • 169007
Submitted by
User remarks:
  • High pressure experimental phase
  • Tin titanium (1/2)

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)