material

Ta

ID:

mp-42

DOI:

10.17188/1207953


Tags: Tantalum - beta, RT-II Tantalum - beta Tantalum - beta, RT-I Tantalum (30) - beta

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
0.002 eV

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

Energy Above Hull / Atom
0.002 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
16.05 g/cm3

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

Decomposes To
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
P421m [113]
Hall
P 4 2ab
Point Group
42m
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]
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.009 274.0
Cu (mp-30) <1 0 0> <0 0 1> 0.017 105.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.030 105.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.041 210.0
SiC (mp-7631) <1 1 1> <1 0 0> 0.064 164.4
Cu (mp-30) <1 1 1> <1 0 0> 0.087 274.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.094 210.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.105 164.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.117 219.2
TiO2 (mp-390) <0 0 1> <1 1 0> 0.118 232.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.119 164.4
Al (mp-134) <1 0 0> <0 0 1> 0.119 210.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.124 105.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.144 328.8
Ag (mp-124) <1 1 0> <1 0 0> 0.157 219.2
C (mp-48) <1 0 0> <1 0 0> 0.187 328.8
SiC (mp-11714) <1 1 0> <1 0 0> 0.193 54.8
SiC (mp-7631) <1 1 0> <1 0 0> 0.206 164.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.227 155.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.259 219.2
Au (mp-81) <1 1 0> <1 0 0> 0.269 219.2
C (mp-48) <1 1 0> <1 0 0> 0.315 164.4
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.332 109.6
C (mp-66) <1 1 0> <1 0 1> 0.395 236.9
Ag (mp-124) <1 1 1> <1 0 1> 0.419 118.4
Mg (mp-153) <1 1 0> <1 1 0> 0.472 232.5
TiO2 (mp-390) <1 0 1> <1 0 1> 0.479 118.4
C (mp-48) <0 0 1> <1 0 0> 0.493 164.4
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.518 164.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.541 155.0
AlN (mp-661) <1 1 0> <1 0 0> 0.563 54.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.575 328.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.577 309.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.584 155.0
Au (mp-81) <1 1 1> <1 0 1> 0.615 118.4
AlN (mp-661) <0 0 1> <1 0 0> 0.671 274.0
BN (mp-984) <1 0 1> <1 0 0> 0.675 164.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.734 54.8
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.736 274.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.784 54.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.802 155.0
GaTe (mp-542812) <1 0 0> <1 0 0> 0.803 219.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.814 155.0
Mg (mp-153) <1 0 0> <1 0 0> 0.824 164.4
BN (mp-984) <0 0 1> <1 1 0> 0.826 309.9
Ge (mp-32) <1 1 1> <1 1 0> 0.826 232.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.827 155.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.836 109.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.871 210.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.878 210.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
302 149 149 0 0 0
149 291 139 0 0 0
149 139 291 0 0 0
0 0 0 67 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
5 -1.7 -1.7 0 0 0
-1.7 5 -1.5 0 0 0
-1.7 -1.5 5 0 0 0
0 0 0 14.9 0 0
0 0 0 0 22.5 0
0 0 0 0 0 22.5
Shear Modulus GV
61 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: Ta_pv
Final Energy/Atom
-11.8510 eV
Corrected Energy
-355.5299 eV
-355.5299 eV = -355.5299 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 280872
  • 54208
  • 96594
  • 96595
  • 250214

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)