material

TiNi

ID:

mp-640189

DOI:

10.17188/1279910


Tags: Titanium nickel (1/1) - III

Material Details

Final Magnetic Moment
0.010 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
-0.375 eV

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

Energy Above Hull / Atom
0.023 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
6.48 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <0 1 0> 0.001 245.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.003 153.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.015 268.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.019 153.6
Mg (mp-153) <1 0 0> <1 -1 0> 0.019 66.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.022 153.6
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.023 219.6
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.024 140.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.025 179.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.026 294.5
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.035 268.9
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.038 140.2
Te2W (mp-22693) <0 1 0> <1 1 0> 0.041 216.2
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.041 140.8
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.043 111.9
GaN (mp-804) <0 0 1> <1 1 0> 0.048 72.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.048 217.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.050 307.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.051 180.0
Ge (mp-32) <1 1 0> <0 0 1> 0.051 140.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.051 217.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.053 268.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.053 230.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.055 89.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.055 140.8
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.055 216.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.057 217.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.058 256.1
Al (mp-134) <1 1 0> <0 0 1> 0.058 115.2
Al (mp-134) <1 1 1> <0 0 1> 0.059 256.1
GaN (mp-804) <1 0 0> <1 -1 0> 0.062 66.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.063 230.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.064 115.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.064 217.6
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.065 140.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.065 89.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.066 217.6
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.067 219.6
WS2 (mp-224) <1 0 0> <1 0 0> 0.069 180.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.071 140.8
Te2W (mp-22693) <1 0 1> <1 -1 0> 0.073 200.5
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.076 219.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.076 140.8
GaSe (mp-1943) <1 0 0> <0 0 1> 0.076 268.9
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.077 216.2
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.079 166.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.080 140.8
GaSe (mp-1943) <1 0 1> <0 0 1> 0.081 204.8
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.082 280.4
CdS (mp-672) <1 0 1> <0 0 1> 0.082 230.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
246 131 96 -0 -4 -0
131 236 130 -0 -2 -0
96 130 196 -0 -2 -0
-0 -0 -0 84 0 -1
-4 -2 -2 0 5 -0
-0 -0 -0 -1 -0 92
Compliance Tensor Sij (10-12Pa-1)
6 -2.6 -1.1 0 3.1 0
-2.6 7.9 -3.9 0 -0.1 0
-1.1 -3.9 8.3 0 0.3 0
0 0 0 11.9 0 0.2
3.1 -0.1 0.3 0 204.5 0
0 0 0 0.2 0 10.9
Shear Modulus GV
58 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
10.41
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ni_pv
Final Energy/Atom
-7.2123 eV
Corrected Energy
-86.5476 eV
-86.5476 eV = -86.5476 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150627

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)