material

Ti3Al

ID:

mp-1823

DOI:

10.17188/1192999


Tags: Titanium aluminide (3/1) Aluminium titanium (1/3) Titanium aluminium (3/1)

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
-0.278 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
4.25 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 200.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 114.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 114.6
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.000 156.8
BN (mp-984) <0 0 1> <0 0 1> 0.003 114.6
C (mp-48) <0 0 1> <0 0 1> 0.003 257.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.004 200.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.004 187.4
Ge (mp-32) <1 1 0> <1 0 0> 0.005 187.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.009 231.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.011 185.5
Mg (mp-153) <0 0 1> <0 0 1> 0.011 114.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.012 28.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.012 28.6
Mg (mp-153) <1 1 1> <1 1 1> 0.013 272.5
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.014 214.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.016 185.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.017 200.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.017 187.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.021 267.7
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.024 156.8
CdS (mp-672) <0 0 1> <0 0 1> 0.029 200.5
Ni (mp-23) <1 1 0> <1 1 0> 0.031 139.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.037 133.9
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.037 214.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.041 139.1
Ni (mp-23) <1 1 1> <0 0 1> 0.043 85.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.047 187.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.050 28.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.051 257.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.053 200.5
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.053 278.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.054 185.5
GaN (mp-804) <1 1 1> <1 1 1> 0.057 272.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.062 114.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.066 185.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.067 200.5
SiC (mp-8062) <1 0 0> <1 1 1> 0.075 327.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.078 214.2
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.091 272.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.091 231.9
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.091 196.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.093 80.3
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.102 78.4
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.103 214.2
Ge (mp-32) <1 0 0> <1 0 0> 0.104 133.9
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.111 267.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.119 117.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.119 139.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.120 107.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
192 85 63 0 0 -0
85 192 63 0 0 -0
63 63 234 0 0 -0
0 0 0 60 -0 0
0 0 0 -0 60 0
-0 -0 -0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.6 -1.1 0 0 0
-2.6 6.7 -1.1 0 0 0
-1.1 -1.1 4.9 0 0 0
0 0 0 16.7 0 0
0 0 0 0 16.7 0
0 0 0 0 0 18.7
Shear Modulus GV
62 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Ti_pv
Final Energy/Atom
-7.1384 eV
Corrected Energy
-57.1074 eV
-57.1074 eV = -57.1074 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609538
  • 99779
  • 58188
  • 181338

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)