material

TiNi

ID:

mp-597

DOI:

10.17188/1272812


Tags: High pressure experimental phase Titanium nickel (1/1) - R Nickel titanium (1/1) - R phase Nickel titanium (1/1) - R

Material Details

Final Magnetic Moment
0.020 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
-0.371 eV

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

Energy Above Hull / Atom
0.025 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
P31m [157]
Hall
P 3 2
Point Group
3m
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 ↑ ↓

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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 136.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 45.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.004 45.5
BN (mp-984) <1 0 1> <1 1 0> 0.011 201.9
Te2W (mp-22693) <1 1 1> <0 0 1> 0.013 227.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.014 116.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.017 116.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.039 194.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.041 269.3
GaTe (mp-542812) <1 0 0> <1 1 0> 0.052 134.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.053 182.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.056 269.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.059 116.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.061 194.3
Al (mp-134) <1 0 0> <1 0 0> 0.067 194.3
AlN (mp-661) <0 0 1> <1 1 0> 0.067 67.3
CdS (mp-672) <0 0 1> <0 0 1> 0.068 45.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.070 318.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.071 155.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.075 318.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.076 155.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.080 349.8
GaTe (mp-542812) <0 0 1> <1 0 1> 0.082 299.3
AlN (mp-661) <1 1 0> <1 1 0> 0.084 134.6
C (mp-66) <1 0 0> <1 0 1> 0.102 179.6
Mg (mp-153) <0 0 1> <0 0 1> 0.107 182.1
InP (mp-20351) <1 1 1> <0 0 1> 0.109 182.1
Ni (mp-23) <1 1 1> <1 0 0> 0.111 233.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.113 318.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.118 194.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.122 201.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.122 233.2
C (mp-48) <0 0 1> <1 0 0> 0.126 116.6
GaN (mp-804) <0 0 1> <1 0 0> 0.134 310.9
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.134 194.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.135 318.7
TePb (mp-19717) <1 1 0> <1 1 1> 0.139 243.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.151 155.5
NaCl (mp-22862) <1 0 0> <1 1 1> 0.154 162.5
MgO (mp-1265) <1 0 0> <1 1 1> 0.168 162.5
AlN (mp-661) <1 0 0> <0 0 1> 0.170 318.7
C (mp-48) <1 0 1> <1 1 0> 0.177 201.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.197 182.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.198 182.1
Mg (mp-153) <1 1 0> <1 0 0> 0.204 116.6
Mg (mp-153) <1 0 0> <1 1 0> 0.205 67.3
C (mp-66) <1 1 0> <1 0 1> 0.207 179.6
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.220 134.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.223 233.2
AlN (mp-661) <1 0 1> <1 0 0> 0.226 194.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 128 126 -0 8 0
128 208 126 0 -8 0
126 126 190 0 0 0
-0 0 0 42 0 -8
8 -8 0 0 42 -0
0 0 0 -8 -0 40
Compliance Tensor Sij (10-12Pa-1)
9.5 -3.5 -3.9 0 -2.5 0
-3.5 9.5 -3.9 0 2.5 0
-3.9 -3.9 10.4 0 0 0
0 0 0 24.5 0 5
-2.5 2.5 0 0 24.5 0
0 0 0 5 0 26
Shear Modulus GV
40 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdInCo2 (mp-1078606) 0.5517 0.010 3
TbInCo2 (mp-20346) 0.5861 0.000 3
SmInCo2 (mp-1079575) 0.5828 0.022 3
YInCo2 (mp-1079716) 0.6028 0.013 3
TbInCo2 (mp-1078987) 0.5996 0.000 3
Mg4Si3 (mp-1074413) 0.5338 0.291 2
Mg4Si3 (mp-1074480) 0.5915 0.263 2
CdAu (mp-16886) 0.5281 0.000 2
TiNi (mp-570810) 0.0587 0.025 2
Ca2Mg (mp-1039467) 0.5862 0.017 2
Rb (mp-656615) 0.7319 0.012 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

In the present study, sintering with magnesium (Mg) space holder technique [18] was employed for the processing of porous TiNi alloys with three different porosity ratios in the range of 3958vol%. S [...]
Two different TiNi alloys, with nominal compositions of Ti49.2Ni50.8 and Ti50.2Ni49.8 (at.%), were studied. Before processing, the alloys were annealed in a furnace at 800C for 1h, then quenched in [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition TiNi.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ni_pv
Final Energy/Atom
-7.2097 eV
Corrected Energy
-129.7748 eV
-129.7748 eV = -129.7748 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160326
  • 157605
  • 161457
  • 150942
  • 160324
Submitted by
User remarks:
  • High pressure experimental phase
  • Nickel titanium (1/1) - R

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)