material

TiNi

ID:

mp-571

DOI:

10.17188/1276044


Tags: Nickel titanium (1/1) Titanium nickel (1/1) Nickel titanium (1/1) - cubic Titanium nickel (1/1) - B2 Nickel titanium (1/1) - austensite Nickel titanium (1/1) - austenite Nickel titanium (1/1) - B2

Material Details

Final Magnetic Moment
0.117 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
-0.344 eV

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

Energy Above Hull / Atom
0.054 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
6.52 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 81.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.001 140.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 36.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.004 51.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.004 62.6
GaN (mp-804) <0 0 1> <1 1 1> 0.004 62.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 72.2
Ge (mp-32) <1 1 0> <1 1 0> 0.007 140.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 18.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.007 25.5
Al (mp-134) <1 0 0> <1 0 0> 0.009 81.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.012 140.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.012 189.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.020 242.6
AlN (mp-661) <1 0 1> <1 1 0> 0.021 89.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.029 81.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.031 114.9
AlN (mp-661) <0 0 1> <1 1 1> 0.032 109.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.038 140.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.044 72.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.047 102.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.049 281.0
CdS (mp-672) <1 1 0> <1 1 1> 0.051 250.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.056 171.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.060 189.6
Mg (mp-153) <1 1 0> <1 1 0> 0.061 114.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.068 72.2
C (mp-66) <1 1 1> <1 0 0> 0.068 198.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.071 51.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.071 156.4
Au (mp-81) <1 1 1> <1 0 0> 0.072 90.3
Ag (mp-124) <1 1 1> <1 0 0> 0.075 90.3
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.092 81.3
C (mp-48) <0 0 1> <1 1 1> 0.094 15.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.105 204.3
PbSe (mp-2201) <1 1 1> <1 0 0> 0.108 135.5
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.108 281.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.111 279.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.116 189.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.121 18.1
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.124 242.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.128 153.5
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.131 178.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.136 62.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.137 127.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.137 62.6
C (mp-48) <1 0 0> <1 0 0> 0.137 135.5
GaSb (mp-1156) <1 1 1> <1 0 0> 0.138 135.5
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.140 156.4
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.140 243.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 153 153 0 0 0
153 175 153 0 0 0
153 153 175 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
31.1 -14.5 -14.5 0 0 0
-14.5 31.1 -14.5 0 0 0
-14.5 -14.5 31.1 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 20.8
Shear Modulus GV
33 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
3.14
Poisson's Ratio
0.42

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
-7.1814 eV
Corrected Energy
-14.3627 eV
-14.3627 eV = -14.3627 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 166368
  • 160482
  • 181723
  • 105412
  • 105413
  • 646950
  • 646951
  • 657960
  • 646953
  • 161456
  • 646961
  • 646965
  • 646967
  • 157604
  • 245083
  • 166013
  • 166366

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)