material

TiAl3

ID:

mp-542915

DOI:

10.17188/1266787


Tags: Aluminium titanium (3/1) Aluminum titanium (3/1) Titanium aluminide (1/3) - DO22 Titanium aluminide (1/3)

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
-0.396 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
3.36 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
I4/mmm [139]
Hall
-I 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]
Ge (mp-32) <1 0 0> <0 0 1> 0.001 133.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.006 133.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.009 217.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.011 133.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.012 310.3
Cu (mp-30) <1 0 0> <0 0 1> 0.014 118.2
Ni (mp-23) <1 1 1> <1 0 0> 0.016 298.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.016 93.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.022 133.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.040 140.5
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.045 264.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.049 133.0
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.053 280.8
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.055 253.8
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.059 266.0
SiC (mp-7631) <1 0 1> <0 0 1> 0.062 236.5
AlN (mp-661) <0 0 1> <0 0 1> 0.065 162.6
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.075 298.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.088 93.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.091 29.6
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.093 251.2
CdS (mp-672) <1 0 1> <1 0 1> 0.096 290.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.098 310.3
Si (mp-149) <1 0 0> <0 0 1> 0.099 29.6
Te2W (mp-22693) <1 0 0> <1 0 1> 0.099 290.1
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.108 280.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.125 236.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.131 73.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.132 192.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.134 147.8
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.142 264.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.144 266.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.148 73.9
GaTe (mp-542812) <1 1 0> <1 1 1> 0.150 196.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.169 295.6
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.182 264.9
Te2W (mp-22693) <0 0 1> <1 1 1> 0.183 196.4
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.184 245.5
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.188 264.9
TiO2 (mp-390) <1 1 0> <0 0 1> 0.191 266.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.192 118.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.200 251.2
Ni (mp-23) <1 1 0> <1 0 0> 0.200 264.9
BN (mp-984) <1 1 1> <0 0 1> 0.201 236.5
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.207 140.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.226 140.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.230 221.7
GaSe (mp-1943) <1 0 1> <0 0 1> 0.233 280.8
C (mp-48) <1 0 0> <1 0 0> 0.244 132.4
Al (mp-134) <1 1 0> <0 0 1> 0.248 251.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 87 45 0 0 0
87 196 45 -0 0 0
45 45 222 0 0 0
0 -0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 129
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.7 -0.8 0 0 0
-2.7 6.5 -0.8 0 0 0
-0.8 -0.8 4.8 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 7.8
Shear Modulus GV
92 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al
Final Energy/Atom
-5.1813 eV
Corrected Energy
-20.7252 eV
-20.7252 eV = -20.7252 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163715
  • 167813
  • 609542
  • 609543
  • 609545
  • 609547
  • 58189
  • 604464
  • 107892
  • 609529

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)