material

Ta

ID:

mp-6986

DOI:

10.17188/1285389


Tags: Tantalum Palladium tantalum (3.6/0.4)

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
0.244 eV

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

Energy Above Hull / Atom
0.244 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
15.91 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TbScO3 (mp-31119) <0 0 1> <1 0 0> -0.684 285.9
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.668 142.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> -0.570 285.9
GaTe (mp-542812) <1 0 0> <1 0 0> -0.447 89.3
Mg (mp-153) <1 1 1> <1 1 0> -0.424 151.6
AlN (mp-661) <0 0 1> <1 0 0> -0.391 178.7
Ni (mp-23) <1 1 1> <1 0 0> -0.371 107.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> -0.366 303.2
SiC (mp-8062) <1 1 1> <1 0 0> -0.336 268.0
CdWO4 (mp-19387) <1 1 0> <1 0 0> -0.210 285.9
GaTe (mp-542812) <0 0 1> <1 1 0> -0.172 75.8
ZnO (mp-2133) <1 1 1> <1 0 0> -0.159 285.9
C (mp-48) <0 0 1> <1 0 0> -0.131 53.6
SiC (mp-11714) <1 0 1> <1 1 0> -0.117 227.4
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.114 75.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> -0.097 125.1
GaN (mp-804) <1 1 1> <1 1 0> -0.088 151.6
WS2 (mp-224) <0 0 1> <1 1 0> -0.062 176.9
MoS2 (mp-1434) <0 0 1> <1 1 0> -0.062 176.9
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.054 107.2
Ga2O3 (mp-886) <1 1 -1> <1 0 0> -0.048 160.8
Mg (mp-153) <0 0 1> <1 1 0> -0.034 176.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> -0.015 339.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.011 71.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> -0.008 202.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> -0.001 50.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.001 126.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.002 285.9
CdS (mp-672) <1 0 1> <1 0 0> 0.013 196.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.018 227.4
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.020 101.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.024 214.4
Ni (mp-23) <1 0 0> <1 0 0> 0.027 160.8
BN (mp-984) <0 0 1> <1 0 0> 0.030 53.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.034 176.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.037 277.9
InP (mp-20351) <1 0 0> <1 0 0> 0.052 35.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.053 277.9
TiO2 (mp-390) <1 1 1> <1 1 1> 0.054 216.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.056 339.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.056 123.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.057 160.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.057 123.8
InP (mp-20351) <1 1 0> <1 1 0> 0.058 50.5
C (mp-48) <1 1 0> <1 1 0> 0.059 101.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.076 142.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.077 35.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.084 285.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.087 50.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.106 196.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 225 225 0 0 0
225 132 225 0 0 0
225 225 132 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
-6.6 4.2 4.2 0 0 0
4.2 -6.6 4.2 0 0 0
4.2 4.2 -6.6 0 0 0
0 0 0 21.3 0 0
0 0 0 0 21.3 0
0 0 0 0 0 21.3
Shear Modulus GV
10 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
241 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
-4.80
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Ta_pv
Final Energy/Atom
-11.6097 eV
Corrected Energy
-11.6097 eV
-11.6097 eV = -11.6097 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41520
  • 648970

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)