material

TiNi

ID:

mp-2716

DOI:

10.17188/1201372


Tags: Titanium nickel (1/1) - R Nickel titanium (1/1) - martensite R-phase Nickel titanium (1/1) - R Titanium nickel (1/1) Titanium nickel (1/1) - R phase

Material Details

Final Magnetic Moment
0.031 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
-0.369 eV

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

Energy Above Hull / Atom
0.029 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
6.53 g/cm3

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

Decomposes To
TiNi
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
P3 [147]
Hall
-P 3
Point Group
3
Crystal System
trigonal

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]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.5
CdS (mp-672) <0 0 1> <0 0 1> 0.003 45.9
BN (mp-984) <1 0 1> <1 1 0> 0.009 201.1
Mg (mp-153) <0 0 1> <0 0 1> 0.015 183.5
InP (mp-20351) <1 1 1> <0 0 1> 0.016 183.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 45.9
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.020 300.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.028 321.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.029 348.4
BN (mp-984) <0 0 1> <0 0 1> 0.035 137.6
Te2W (mp-22693) <1 0 1> <1 1 0> 0.036 201.1
Ni (mp-23) <1 0 0> <1 0 0> 0.043 309.7
Te2W (mp-22693) <1 1 1> <0 0 1> 0.046 229.4
GaTe (mp-542812) <0 0 1> <1 0 1> 0.050 300.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.054 45.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.058 183.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.058 183.5
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.063 232.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.072 321.1
C (mp-48) <1 0 1> <1 1 0> 0.076 201.1
Al (mp-134) <1 0 0> <1 0 0> 0.080 309.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.083 309.7
Mg (mp-153) <1 1 0> <1 0 0> 0.092 116.1
Mg (mp-153) <1 0 0> <1 1 0> 0.092 67.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.093 348.4
NaCl (mp-22862) <1 0 0> <1 1 1> 0.094 162.5
SiC (mp-11714) <1 1 0> <1 1 0> 0.098 268.2
MgO (mp-1265) <1 0 0> <1 1 1> 0.103 162.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.114 116.1
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.120 268.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.127 321.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.130 229.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.136 193.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.143 309.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.147 193.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.151 232.3
AlN (mp-661) <0 0 1> <0 0 1> 0.151 137.6
TiO2 (mp-390) <1 1 0> <1 0 0> 0.151 154.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.151 193.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.158 91.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.163 134.1
C (mp-48) <0 0 1> <1 0 0> 0.167 271.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.171 67.0
Mg (mp-153) <1 1 1> <1 1 0> 0.173 268.2
C (mp-66) <1 0 0> <1 0 1> 0.173 180.1
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.185 300.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.186 67.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.192 116.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.194 67.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.199 77.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 130 124 -2 6 0
130 209 124 2 -6 0
124 124 194 0 0 0
-2 2 0 36 0 -6
6 -6 0 0 36 -2
0 0 0 -6 -2 40
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.7 -3.5 0.8 -2.2 0
-3.7 9.2 -3.5 -0.8 2.2 0
-3.5 -3.5 9.6 0 0 0
0.8 -0.8 0 28.3 0 4.3
-2.2 2.2 0 0 28.3 1.7
0 0 0 4.3 1.7 25.9
Shear Modulus GV
38 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ni_pv
Final Energy/Atom
-7.2067 eV
Corrected Energy
-129.7210 eV
-129.7210 eV = -129.7210 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 240194
  • 160325
  • 160327
  • 166370
  • 155028
  • 166010
  • 156443
  • 150943

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)