material

Ti2Ni
ID:

mp-1808
DOI:

10.17188/1192880

Tags: Nickel titanium (1/2) Titanium nickel (2/1) Titanium nickel hydride (2/1/3)

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
NM
Formation Energy / Atom
-0.278 eV

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

Energy Above Hull / Atom
0.000 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
5.73 g/cm3

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

Decomposes To
Stable
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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 15808 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.007 127.2
C (mp-66) <1 0 0> <1 0 0> 0.016 127.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.026 127.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.040 127.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.063 127.2
GaN (mp-804) <0 0 1> <1 1 0> 0.076 179.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.076 179.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.111 127.2
GaN (mp-804) <1 0 0> <1 0 0> 0.112 254.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.164 254.4
AlN (mp-661) <1 0 1> <1 1 0> 0.191 179.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.208 179.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.216 254.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.223 127.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.254 127.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.255 179.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.270 179.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.314 127.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.314 179.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.373 179.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.375 127.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.444 127.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.522 254.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.585 127.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.588 179.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 1.035 127.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
187 119 119 0 0 0
119 187 119 0 0 0
119 119 187 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
10.6 -4.1 -4.1 0 0 0
-4.1 10.6 -4.1 0 0 0
-4.1 -4.1 10.6 0 0 0
0 0 0 27.2 0 0
0 0 0 0 27.2 0
0 0 0 0 0 27.2
Shear Modulus GV
36 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3SiNi2 (mp-17260) 0.1664 0.000 3
V3SiNi2 (mp-504625) 0.4017 0.107 3
Al2Re3B (mp-18503) 0.2432 0.578 3
Mn3SiNi2 (mp-669554) 0.2035 0.092 3
Zn3Ni2Ge (mp-16227) 0.1764 0.002 3
Zr2Fe (mp-17682) 0.2506 0.056 2
Sc2Ni (mp-867501) 0.1585 0.000 2
Hf2Fe (mp-2754) 0.1043 0.000 2
Nb5Ni (mp-669699) 0.1084 0.207 2
Zr2Cu (mp-583800) 0.3252 0.068 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ni_pv
Final Energy/Atom
-7.4676 eV
Corrected Energy
-179.2218 eV
Uncorrected energy = -179.2218 eV Corrected energy = -179.2218 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 15808
  • 646962
  • 604523
  • 646964
  • 105420
  • 646955
  • 638395
Submitted by
User remarks:
  • Nickel titanium (1/2)

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)