material

Ti5Sn3

ID:

mp-20847

DOI:

10.17188/1183578


Tags: Tin titanium (3/5) Titanium stannide (5/3)

Material Details

Final Magnetic Moment
-0.001 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
-0.346 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
6.43 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/mcm [193]
Hall
-P 6c 2
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]
BN (mp-984) <0 0 1> <0 0 1> 0.001 169.6
C (mp-48) <0 0 1> <0 0 1> 0.004 226.2
GaN (mp-804) <0 0 1> <0 0 1> 0.010 169.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.022 175.9
GaN (mp-804) <1 0 1> <1 0 1> 0.023 286.5
AlN (mp-661) <1 1 1> <1 1 0> 0.023 228.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.023 226.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.049 131.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.052 131.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.052 56.5
AlN (mp-661) <1 0 0> <0 0 1> 0.052 282.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.052 152.4
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.057 304.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.063 175.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.067 169.6
GaN (mp-804) <1 1 1> <1 1 0> 0.069 152.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.073 226.2
Ge (mp-32) <1 0 0> <1 0 0> 0.078 131.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.079 226.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.080 226.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.089 56.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.096 282.7
AlN (mp-661) <0 0 1> <1 0 0> 0.100 175.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.103 226.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.108 339.3
Cu (mp-30) <1 0 0> <1 0 0> 0.108 131.9
CdS (mp-672) <1 0 0> <1 1 1> 0.110 284.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.115 339.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.119 44.0
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.123 214.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.125 263.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.127 219.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.130 131.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.135 44.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.137 169.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.138 169.6
Al (mp-134) <1 0 0> <1 0 0> 0.139 131.9
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.143 284.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.144 56.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.145 131.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.145 304.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.146 219.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.149 282.7
CdS (mp-672) <1 1 1> <1 0 0> 0.149 263.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.157 219.9
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.167 214.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.175 307.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.176 214.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.177 226.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.182 219.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 108 44 0 0 0
108 184 44 0 0 0
44 44 204 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
8.4 -4.8 -0.8 0 0 0
-4.8 8.4 -0.8 0 0 0
-0.8 -0.8 5.2 0 0 0
0 0 0 22.2 0 0
0 0 0 0 22.2 0
0 0 0 0 0 26.4
Shear Modulus GV
51 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.30

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
-6.7860 eV
Corrected Energy
-108.5760 eV
-108.5760 eV = -108.5760 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169008
  • 652785
  • 109292
  • 652783

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)