material

TiAl2
ID:

mp-567705
DOI:

10.17188/1274002

Tags: Aluminum titanium (2/1) Titanium aluminide (1/2)

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
-0.430 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
3.54 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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]
InP (mp-20351) <1 0 0> <0 0 1> 0.001 141.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.001 157.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.004 78.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.023 362.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.036 63.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.045 189.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.057 220.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.070 63.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.075 362.3
C (mp-48) <1 1 0> <0 0 1> 0.095 267.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.099 63.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.101 220.5
C (mp-66) <1 1 0> <1 0 0> 0.121 289.1
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.126 141.8
C (mp-66) <1 0 0> <0 0 1> 0.130 63.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.135 136.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.155 236.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.158 78.8
Ag (mp-124) <1 1 0> <0 0 1> 0.164 267.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.171 31.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.186 173.3
AlN (mp-661) <0 0 1> <0 0 1> 0.187 315.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.187 15.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.189 141.8
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.205 289.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.212 78.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.217 136.3
Au (mp-81) <1 0 0> <0 0 1> 0.219 141.8
Au (mp-81) <1 1 0> <0 0 1> 0.224 267.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.234 63.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.258 63.0
BN (mp-984) <1 0 1> <0 0 1> 0.260 204.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.262 78.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.270 299.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.282 346.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.283 204.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.285 315.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.307 289.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.316 283.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.332 252.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.334 141.8
Mg (mp-153) <1 0 1> <0 0 1> 0.342 267.8
Ag (mp-124) <1 0 0> <0 0 1> 0.358 141.8
Mg (mp-153) <1 0 0> <0 0 1> 0.360 236.3
Ni (mp-23) <1 0 0> <0 0 1> 0.365 63.0
CdS (mp-672) <1 1 1> <0 0 1> 0.389 204.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.391 252.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.411 157.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.418 283.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.426 299.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
201 67 58 0 0 0
67 201 58 0 0 0
58 58 209 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.6 -1.2 0 0 0
-1.6 5.9 -1.2 0 0 0
-1.2 -1.2 5.4 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 10.3
Shear Modulus GV
83 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.20

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.7139 0.028 4
CrFeCoNi (mp-1012640) 0.5879 0.057 4
NbRh (mp-567345) 0.3492 0.018 2
ZrIn2 (mp-20800) 0.2444 0.000 2
TiGa2 (mp-571342) 0.3414 0.000 2
TiAl2 (mp-11809) 0.2113 0.005 2
ScGa2 (mp-11413) 0.3303 0.018 2
Cr7Ni20Mo3 (mp-768654) 0.6351 0.014 3
Cr8Ni50Mo17 (mp-766895) 0.5681 0.027 3
YEr4Al15 (mp-979428) 0.5297 0.001 3
Cr11Ni40Mo9 (mp-766580) 0.5547 0.019 3
Zn2CuAu (mp-12759) 0.5082 0.000 3
Pr (mp-1009594) 0.5997 0.030 1
Hg (mp-975272) 0.6479 0.000 1
K (mp-972981) 0.6128 0.002 1
Tl (mp-972351) 0.6344 0.014 1
Hg (mp-569360) 0.5405 0.002 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
21
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al
Final Energy/Atom
-5.5612 eV
Corrected Energy
-66.7338 eV
-66.7338 eV = -66.7338 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 107009
  • 609526
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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)