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 ↑ ↓

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]
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:
Visualize with ELATE
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

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Tm2Mg (mp-865323) 0.4073 0.000 2
Ho2Mg (mp-863701) 0.4797 0.000 2
Er2Mg (mp-862915) 0.4275 0.000 2
MgZn (mp-978268) 0.3088 0.029 2
Ni3H (mp-976948) 0.4779 0.517 2
Mn3GeIr (mp-22492) 0.6561 0.134 3
Mn3SiIr (mp-20330) 0.6769 0.129 3
Mn (mp-542909) 0.5682 0.053 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 166011
  • 157606
Submitted by

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)