material

TiNi

ID:

mp-603347

DOI:

10.17188/1277357


Tags: Nickel titanium (1/1) Titanium nickel (1/1) - B19

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
Non-magnetic
Formation Energy / Atom
-0.363 eV

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

Energy Above Hull / Atom
0.035 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
6.63 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
Pmma [51]
Hall
-P 2a 2a
Point Group
mmm
Crystal System
orthorhombic

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]
LaF3 (mp-905) <1 0 0> <0 1 0> -0.023 213.5
ZrO2 (mp-2858) <1 1 -1> <0 1 0> -0.018 226.0
Al (mp-134) <1 1 0> <0 1 0> -0.011 138.1
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.002 138.1
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.003 313.9
MgO (mp-1265) <1 0 0> <1 0 1> 0.005 90.8
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.006 163.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.007 186.5
Mg (mp-153) <1 1 1> <0 1 0> 0.010 150.7
WS2 (mp-224) <1 0 0> <0 1 0> 0.010 226.0
LaF3 (mp-905) <0 0 1> <0 1 1> 0.014 137.1
SiC (mp-11714) <1 0 1> <0 1 0> 0.017 226.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.017 90.8
LaF3 (mp-905) <1 1 1> <0 1 1> 0.021 102.8
Ge (mp-32) <1 1 0> <0 1 0> 0.025 188.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.027 162.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.028 186.5
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.028 200.9
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.029 128.2
SiC (mp-7631) <1 0 0> <0 1 1> 0.034 188.5
C (mp-66) <1 0 0> <0 0 1> 0.034 139.9
GaAs (mp-2534) <1 1 0> <0 1 0> 0.035 188.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.035 163.2
GaN (mp-804) <0 0 1> <0 0 1> 0.036 116.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.036 181.6
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.039 213.5
GaSe (mp-1943) <0 0 1> <1 0 1> 0.039 113.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.040 279.7
SiC (mp-8062) <1 0 0> <0 1 1> 0.041 154.2
SiC (mp-11714) <1 1 1> <0 1 0> 0.042 163.2
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.044 188.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.047 116.5
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.049 137.1
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.052 188.4
AlN (mp-661) <1 1 1> <0 1 0> 0.052 113.0
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.053 207.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.053 93.2
Mg (mp-153) <1 0 1> <0 1 1> 0.055 171.3
CaCO3 (mp-3953) <1 0 1> <1 1 1> 0.055 181.6
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.056 137.1
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.057 138.1
WS2 (mp-224) <1 1 0> <0 0 1> 0.060 233.1
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.061 188.5
CsI (mp-614603) <1 1 0> <1 0 0> 0.064 175.3
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.067 113.0
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.069 181.6
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.070 154.2
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.071 136.2
MoS2 (mp-1434) <1 1 0> <0 0 1> 0.071 116.5
BN (mp-984) <1 0 0> <1 1 0> 0.072 115.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
227 114 159 0 0 0
114 228 115 0 0 0
159 115 122 0 0 0
0 0 0 -12 0 0
0 0 0 0 62 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
113.5 34.3 -180.5 0 0 0
34.3 18.8 -62.6 0 0 0
-180.5 -62.6 302.9 0 0 0
0 0 0 -83.6 0 0
0 0 0 0 16.2 0
0 0 0 0 0 18.6
Shear Modulus GV
33 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
23.61
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
135
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ni_pv
Final Energy/Atom
-7.2003 eV
Corrected Energy
-28.8011 eV
-28.8011 eV = -28.8011 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 166011
  • 157606

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)