material

TiAl2

ID:

mp-11809

DOI:

10.17188/1188393


Tags: Aluminum titanium (2/1) - HT

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
-0.425 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 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
3.53 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TiAl2
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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
LaF3 (mp-905) <1 0 0> <0 1 0> 0.034 267.6
Mg (mp-153) <1 0 1> <0 1 1> 0.041 151.0
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.049 377.8
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.051 63.0
C (mp-48) <1 1 0> <0 1 1> 0.054 100.6
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.054 220.4
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.069 251.9
GaN (mp-804) <1 0 1> <0 1 1> 0.086 151.0
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.087 299.1
CdS (mp-672) <1 1 0> <0 1 0> 0.089 299.1
InP (mp-20351) <1 0 0> <0 1 0> 0.107 141.7
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.107 68.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 0> 0.108 157.4
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.111 63.0
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.113 78.7
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.128 272.9
GaP (mp-2490) <1 1 1> <0 1 0> 0.128 157.4
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.137 63.0
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.140 157.4
SiC (mp-8062) <1 1 1> <0 1 0> 0.143 330.6
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.155 272.9
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.167 283.4
PbS (mp-21276) <1 1 0> <1 0 1> 0.181 204.7
MgO (mp-1265) <1 1 0> <1 0 1> 0.181 204.7
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.185 239.0
NaCl (mp-22862) <1 1 1> <0 1 0> 0.193 283.4
GaAs (mp-2534) <1 1 1> <0 1 0> 0.200 283.4
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.209 267.6
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.209 47.2
Ga2O3 (mp-886) <1 1 1> <0 1 1> 0.210 251.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.211 97.4
GaTe (mp-542812) <1 0 1> <0 1 0> 0.213 299.1
GaN (mp-804) <1 1 0> <0 1 0> 0.215 204.6
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.215 204.7
WS2 (mp-224) <1 0 0> <0 1 0> 0.219 314.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.223 173.2
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.223 173.2
NaCl (mp-22862) <1 1 0> <1 0 1> 0.226 136.4
BN (mp-984) <1 0 1> <0 1 0> 0.229 204.6
PbSe (mp-2201) <1 0 0> <0 1 0> 0.233 78.7
Si (mp-149) <1 1 1> <0 1 0> 0.237 157.4
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.241 173.2
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.245 157.4
C (mp-66) <1 0 0> <0 1 0> 0.258 63.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.269 68.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.273 97.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.274 377.8
Ge (mp-32) <1 1 1> <0 1 0> 0.275 283.4
TiO2 (mp-390) <1 0 1> <0 1 0> 0.275 283.4
GaSb (mp-1156) <1 0 0> <0 1 0> 0.283 78.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 62 70 0 0 0
62 209 56 0 0 0
70 56 201 0 0 0
0 0 0 80 0 0
0 0 0 0 96 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.4 -1.9 0 0 0
-1.4 5.5 -1 0 0 0
-1.9 -1 5.9 0 0 0
0 0 0 12.5 0 0
0 0 0 0 10.4 0
0 0 0 0 0 10.2
Shear Modulus GV
82 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Al Ti_pv
Final Energy/Atom
-5.5565 eV
Corrected Energy
-33.3389 eV
-33.3389 eV = -33.3389 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106252

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)