material

TaTiAl

ID:

mp-631484

DOI:

10.17188/1279177


Material Details

Final Magnetic Moment
1.911 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
0.813 eV

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

Energy Above Hull / Atom
1.081 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
6.64 g/cm3

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

Decomposes To
TiAl + Ta
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
SiC (mp-11714) <1 0 1> <1 1 0> -0.281 227.9
C (mp-48) <0 0 1> <1 1 0> -0.217 284.9
SiC (mp-7631) <1 0 0> <1 0 0> -0.197 282.1
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.177 201.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.177 201.5
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.156 227.9
TiO2 (mp-2657) <1 0 1> <1 1 0> -0.135 227.9
C (mp-66) <1 1 1> <1 0 0> -0.112 201.5
BN (mp-984) <0 0 1> <1 0 0> -0.110 282.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.102 241.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> -0.098 201.5
GaTe (mp-542812) <0 0 1> <1 1 0> -0.095 227.9
BN (mp-984) <1 0 1> <1 1 0> -0.092 341.9
TiO2 (mp-2657) <1 1 1> <1 0 0> -0.077 201.5
AlN (mp-661) <1 0 0> <1 0 0> -0.071 282.1
SiC (mp-8062) <1 1 1> <1 0 0> -0.062 201.5
GaN (mp-804) <1 0 0> <1 1 0> -0.062 170.9
SiC (mp-7631) <0 0 1> <1 0 0> -0.047 201.5
AlN (mp-661) <1 0 1> <1 0 0> -0.042 282.1
SiC (mp-11714) <0 0 1> <1 0 0> -0.040 201.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> -0.037 227.9
Te2Mo (mp-602) <1 1 0> <1 1 1> -0.034 279.2
LaF3 (mp-905) <0 0 1> <1 1 0> -0.033 227.9
Te2Mo (mp-602) <1 0 1> <1 1 1> -0.024 279.2
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.008 282.1
WS2 (mp-224) <0 0 1> <1 0 0> -0.008 282.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> -0.007 170.9
CdS (mp-672) <0 0 1> <1 1 0> -0.001 227.9
Mg (mp-153) <0 0 1> <1 0 0> 0.001 282.1
AlN (mp-661) <0 0 1> <1 1 0> 0.002 170.9
Ag (mp-124) <1 1 1> <1 1 1> 0.003 209.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.005 209.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.006 209.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.006 170.9
C (mp-48) <1 0 1> <1 1 0> 0.008 341.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.010 322.3
Te2W (mp-22693) <1 0 1> <1 0 0> 0.010 201.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.014 161.2
GaN (mp-804) <0 0 1> <1 1 1> 0.014 279.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.021 322.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.022 80.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.025 209.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.025 170.9
Ni (mp-23) <1 1 1> <1 1 1> 0.029 279.2
Ni (mp-23) <1 0 0> <1 0 0> 0.030 161.2
Au (mp-81) <1 1 1> <1 1 1> 0.031 209.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.034 279.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.034 341.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.036 80.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.039 282.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 94 94 -0 0 0
94 71 94 -0 0 0
94 94 71 -0 0 0
-0 -0 -0 -18 -0 -0
0 0 0 -0 -18 0
0 0 0 -0 0 -18
Compliance Tensor Sij (10-12Pa-1)
-27 15.4 15.4 0 0 0
15.4 -27 15.4 0 0 0
15.4 15.4 -27 0 0 0
0 0 0 -55.5 0 0
0 0 0 0 -55.5 0
0 0 0 0 0 -55.5
Shear Modulus GV
-16 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
-15 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
-15 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.59

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Ti_pv Al
Final Energy/Atom
-7.0205 eV
Corrected Energy
-21.0616 eV
-21.0616 eV = -21.0616 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Inverse Heusler
  • Structure preoptimized with AFLOW

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)