material

Ti3Sn

ID:

mp-21030

DOI:

10.17188/1196274


Tags: Tin titanium (1/3) Titanium tin (3/1)

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
Unknown
Formation Energy / Atom
-0.295 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
6.04 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]
AlN (mp-661) <1 1 0> <0 0 1> -0.592 272.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> -0.544 333.4
C (mp-66) <1 0 0> <0 0 1> -0.491 151.5
C (mp-48) <0 0 1> <1 0 1> -0.239 206.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -0.228 212.2
LiGaO2 (mp-5854) <0 0 1> <1 0 1> -0.189 82.7
MgO (mp-1265) <1 0 0> <0 0 1> -0.125 90.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> -0.107 242.5
WS2 (mp-224) <0 0 1> <1 0 1> -0.088 124.1
MoS2 (mp-1434) <0 0 1> <1 0 1> -0.088 124.1
C (mp-48) <1 0 0> <0 0 1> -0.083 363.7
TiO2 (mp-390) <1 1 0> <1 0 1> -0.083 206.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> -0.075 242.5
SiC (mp-11714) <1 1 0> <1 0 1> -0.071 165.5
Al (mp-134) <1 0 0> <0 0 1> -0.059 242.5
Mg (mp-153) <0 0 1> <1 0 1> -0.055 124.1
YAlO3 (mp-3792) <0 1 1> <1 1 1> -0.014 287.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> -0.004 287.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 212.2
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.006 172.3
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.008 287.1
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.009 195.1
Cu (mp-30) <1 1 1> <0 0 1> 0.009 90.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.017 121.2
GaN (mp-804) <0 0 1> <1 0 1> 0.018 124.1
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.020 172.3
BN (mp-984) <0 0 1> <1 1 1> 0.023 114.8
Mg (mp-153) <1 0 1> <1 0 0> 0.024 56.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.024 90.9
Au (mp-81) <1 1 1> <0 0 1> 0.025 30.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.027 363.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.032 212.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.034 309.7
Ag (mp-124) <1 1 0> <0 0 1> 0.037 121.2
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.040 90.9
InP (mp-20351) <1 0 0> <1 0 0> 0.041 140.8
SiC (mp-8062) <1 0 0> <1 0 1> 0.042 289.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.049 197.1
Ge (mp-32) <1 1 1> <1 0 1> 0.049 289.6
C (mp-66) <1 1 0> <1 1 0> 0.052 146.3
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.056 309.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.061 309.7
GaP (mp-2490) <1 1 0> <1 1 1> 0.061 172.3
ZnO (mp-2133) <1 1 1> <1 1 1> 0.062 287.1
Ni (mp-23) <1 1 0> <1 0 1> 0.064 206.9
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.065 172.3
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.066 206.9
Si (mp-149) <1 0 0> <1 0 1> 0.075 206.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.076 212.2
Al (mp-134) <1 1 1> <0 0 1> 0.076 363.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 172 72 0 0 0
172 103 72 0 0 0
72 72 217 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 -34
Compliance Tensor Sij (10-12Pa-1)
-5 9.5 -1.5 0 0 0
9.5 -5 -1.5 0 0 0
-1.5 -1.5 5.6 0 0 0
0 0 0 36.9 0 0
0 0 0 0 36.9 0
0 0 0 0 0 -29
Shear Modulus GV
11 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
166 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
-4.67
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Sn_d
Final Energy/Atom
-7.2212 eV
Corrected Energy
-57.7700 eV
-57.7700 eV = -57.7700 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150657
  • 182427
  • 169006

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)