material

Ta2Al

ID:

mp-639874

DOI:

10.17188/1279872


Tags: Aluminum tantalum (1/2)

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
Non-magnetic
Formation Energy / Atom
-0.070 eV

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

Energy Above Hull / Atom
0.071 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
12.11 g/cm3

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

Decomposes To
TaAl3 + 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
P42/mnm [136]
Hall
-P 4n 2n
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]
Ni (mp-23) <1 0 0> <0 0 1> 0.000 98.4
AlN (mp-661) <1 1 1> <1 1 0> 0.001 228.0
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.009 228.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.009 196.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.017 214.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.019 304.0
GaAs (mp-2534) <1 1 1> <1 1 0> 0.027 228.0
C (mp-48) <0 0 1> <0 0 1> 0.040 295.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.041 161.2
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.046 214.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.056 322.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.063 322.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.064 196.8
ZnO (mp-2133) <0 0 1> <1 0 1> 0.068 112.1
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.076 112.1
Ge (mp-32) <1 1 1> <1 1 0> 0.089 228.0
C (mp-48) <1 0 1> <1 0 0> 0.090 161.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.111 53.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.117 214.9
Al (mp-134) <1 1 1> <1 0 1> 0.122 112.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.122 196.8
AlN (mp-661) <0 0 1> <1 0 0> 0.132 268.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.141 228.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.164 53.7
C (mp-66) <1 0 0> <1 0 0> 0.169 214.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.171 152.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.186 214.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.188 268.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.191 304.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.203 268.7
AlN (mp-661) <1 1 0> <1 0 0> 0.204 53.7
GaN (mp-804) <1 1 1> <1 1 0> 0.210 152.0
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.226 214.9
NaCl (mp-22862) <1 1 1> <1 1 0> 0.248 228.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.249 196.8
SiC (mp-8062) <1 1 1> <1 1 0> 0.275 304.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.281 304.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.300 268.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.338 196.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.358 214.9
BN (mp-984) <1 0 1> <1 0 0> 0.383 161.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.406 214.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.410 304.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.418 196.8
TiO2 (mp-390) <1 0 0> <1 0 1> 0.430 112.1
Mg (mp-153) <1 1 1> <1 1 0> 0.440 152.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.489 322.4
Mg (mp-153) <1 1 0> <1 1 0> 0.489 228.0
WS2 (mp-224) <1 0 0> <1 1 0> 0.496 228.0
BN (mp-984) <0 0 1> <1 0 0> 0.507 322.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 93 93 0 0 0
93 269 133 0 0 0
93 133 269 0 0 0
0 0 0 50 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
4.2 -1 -1 0 0 0
-1 5.1 -2.2 0 0 0
-1 -2.2 5.1 0 0 0
0 0 0 20 0 0
0 0 0 0 27.2 0
0 0 0 0 0 27.2
Shear Modulus GV
58 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
23
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Al
Final Energy/Atom
-9.2215 eV
Corrected Energy
-276.6452 eV
-276.6452 eV = -276.6452 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107888

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)