material

TiAlNi2

ID:

mp-7187

DOI:

10.17188/1282081


Tags: Aluminium nickel titanium (1/2/1) Titanium nickel aluminium (1/2/1)

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
Unknown
Formation Energy / Atom
-0.621 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
6.25 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Al (mp-134) <1 0 0> <1 0 0> 0.000 277.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 60.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 173.4
Ag (mp-124) <1 0 0> <1 0 0> 0.002 34.7
Ag (mp-124) <1 1 0> <1 1 0> 0.002 49.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 240.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.005 147.1
Au (mp-81) <1 0 0> <1 0 0> 0.009 34.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.009 312.1
Au (mp-81) <1 1 0> <1 1 0> 0.009 49.0
GaTe (mp-542812) <1 0 0> <1 1 1> 0.010 180.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.013 277.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.013 173.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.019 173.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.022 277.4
Cu (mp-30) <1 1 0> <1 1 0> 0.025 147.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.025 312.1
Mg (mp-153) <1 0 1> <1 0 0> 0.031 208.1
GaN (mp-804) <0 0 1> <1 1 1> 0.036 240.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.037 138.7
Au (mp-81) <1 1 1> <1 0 0> 0.042 242.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.047 173.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.050 312.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.058 277.4
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.062 343.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.062 294.2
GaN (mp-804) <1 0 1> <1 0 0> 0.062 208.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.064 240.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.064 240.2
LaF3 (mp-905) <0 0 1> <1 1 1> 0.070 180.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.074 312.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.074 343.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.076 312.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.076 346.8
Mg (mp-153) <0 0 1> <1 1 0> 0.089 245.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.098 312.1
GaTe (mp-542812) <0 0 1> <1 1 1> 0.102 300.3
Ag (mp-124) <1 1 1> <1 0 0> 0.106 242.7
AlN (mp-661) <0 0 1> <1 1 1> 0.111 60.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.112 180.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.113 277.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.131 173.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.132 138.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.135 60.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.148 294.2
WS2 (mp-224) <1 1 1> <1 1 1> 0.150 240.2
GaN (mp-804) <1 1 1> <1 0 0> 0.154 277.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.154 69.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.154 312.1
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.154 343.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 142 142 0 0 0
142 202 142 0 0 0
142 142 202 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
11.9 -4.9 -4.9 0 0 0
-4.9 11.9 -4.9 0 0 0
-4.9 -4.9 11.9 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
68 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Ti_pv Ni_pv
Final Energy/Atom
-6.4206 eV
Corrected Energy
-25.6825 eV
-25.6825 eV = -25.6825 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 165902
  • 58063

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)