material

TiAl

ID:

mp-1953

DOI:

10.17188/1194736


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

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
-0.403 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
3.83 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
P4/mmm [123]
Hall
-P 4 2
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]
C (mp-66) <1 0 0> <0 0 1> 0.001 63.8
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.006 90.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.011 16.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.011 71.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.012 199.4
InSb (mp-20012) <1 1 1> <1 0 0> 0.015 229.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.017 63.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.020 199.4
CdTe (mp-406) <1 1 1> <1 0 0> 0.023 229.6
Te2W (mp-22693) <1 0 1> <0 0 1> 0.024 199.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.025 63.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.027 229.6
Ni (mp-23) <1 1 0> <1 0 1> 0.035 69.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.037 79.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.041 103.7
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.046 276.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.055 71.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.056 63.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.061 71.8
ZnO (mp-2133) <0 0 1> <1 0 1> 0.066 28.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.067 91.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.067 39.9
BN (mp-984) <0 0 1> <1 0 1> 0.068 97.8
C (mp-48) <0 0 1> <1 0 1> 0.069 41.9
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.069 68.9
Au (mp-81) <1 1 1> <1 0 1> 0.071 181.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 1> 0.074 195.7
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.077 28.0
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.077 181.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.080 45.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.081 159.5
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.082 229.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.082 23.0
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.082 103.3
AlN (mp-661) <1 0 1> <0 0 1> 0.083 159.5
InP (mp-20351) <1 0 0> <0 0 1> 0.085 71.8
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.086 167.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.091 231.3
PbS (mp-21276) <1 1 1> <1 0 1> 0.099 125.8
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.100 126.3
Si (mp-149) <1 1 0> <1 0 0> 0.104 126.3
Al (mp-134) <1 1 0> <1 0 0> 0.104 23.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.105 275.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.112 103.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.118 87.7
Al (mp-134) <1 1 1> <1 0 1> 0.126 28.0
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.129 126.6
Ag (mp-124) <1 1 1> <1 0 1> 0.133 181.7
TiO2 (mp-390) <1 0 0> <1 0 1> 0.135 111.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.139 71.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
200 62 84 0 0 0
62 200 84 0 0 0
84 84 174 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
6.4 -0.8 -2.7 0 0 0
-0.8 6.4 -2.7 0 0 0
-2.7 -2.7 8.4 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 24.5
Shear Modulus GV
76 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.25

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
Final Energy/Atom
-6.2259 eV
Corrected Energy
-12.4517 eV
-12.4517 eV = -12.4517 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99780
  • 99782
  • 58187
  • 604461
  • 107891
  • 609524
  • 609533
  • 609534

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)