material

Ta

ID:

mp-569794

DOI:

10.17188/1275267


Tags: Tantalum - beta, LT

Material Details

Final Magnetic Moment
0.005 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
0.003 eV

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

Energy Above Hull / Atom
0.003 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
16.06 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
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]
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.008 273.9
Cu (mp-30) <1 0 0> <0 0 1> 0.021 105.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.035 210.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.035 105.1
SiC (mp-7631) <1 1 1> <1 0 0> 0.066 164.3
Cu (mp-30) <1 1 1> <1 0 0> 0.078 273.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.103 210.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.109 164.3
Al (mp-134) <1 0 0> <0 0 1> 0.109 210.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.114 105.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.122 219.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.123 164.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.126 232.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.134 328.7
Ag (mp-124) <1 1 0> <1 0 0> 0.171 219.1
C (mp-48) <1 0 0> <1 0 0> 0.186 328.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.193 54.8
SiC (mp-7631) <1 1 0> <1 0 0> 0.207 164.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.237 154.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.275 219.1
Au (mp-81) <1 1 0> <1 0 0> 0.288 219.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.313 109.6
C (mp-48) <1 1 0> <1 0 0> 0.328 164.3
C (mp-66) <1 1 0> <1 0 1> 0.396 237.0
Ag (mp-124) <1 1 1> <1 0 1> 0.412 118.5
Mg (mp-153) <1 1 0> <1 1 0> 0.453 232.4
TiO2 (mp-390) <1 0 1> <1 0 1> 0.466 118.5
C (mp-48) <0 0 1> <1 0 0> 0.502 164.3
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.544 164.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.554 309.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.569 154.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.578 154.9
AlN (mp-661) <1 1 0> <1 0 0> 0.578 54.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.597 328.7
Au (mp-81) <1 1 1> <1 0 1> 0.604 118.5
BN (mp-984) <1 0 1> <1 0 0> 0.666 164.3
AlN (mp-661) <0 0 1> <1 0 0> 0.685 273.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.760 54.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.766 54.8
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.769 273.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.786 154.9
Mg (mp-153) <1 0 0> <1 0 0> 0.815 164.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.815 109.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.819 219.1
Ge (mp-32) <1 1 1> <1 1 0> 0.846 232.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.848 154.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.851 210.1
BN (mp-984) <0 0 1> <1 1 0> 0.859 309.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.861 154.9
GaN (mp-804) <1 1 0> <1 1 0> 0.861 232.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
302 148 148 0 0 0
148 290 140 -0 0 0
148 140 290 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 -1.6 0 0 0
-1.7 -1.6 5.1 0 0 0
0 0 0 14.9 0 0
0 0 0 0 22.6 0
0 0 0 0 0 22.6
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
12
U Values
--
Pseudopotentials
VASP PAW: Ta_pv
Final Energy/Atom
-11.8502 eV
Corrected Energy
-355.5055 eV
-355.5055 eV = -355.5055 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54205

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)