material

TaPd

ID:

mp-999133

DOI:

10.17188/1317484


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
-0.369 eV

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

Energy Above Hull / Atom
0.000 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
14.24 g/cm3

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

Decomposes To
Stable
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.003 320.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.005 302.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.009 143.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.016 88.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.016 22.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.020 55.3
CdTe (mp-406) <1 1 1> <1 1 0> 0.024 228.0
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.025 256.5
InSb (mp-20012) <1 1 1> <1 1 0> 0.028 228.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.032 44.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.035 232.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.038 132.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.043 232.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.050 44.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.066 183.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.072 232.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.076 99.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.094 320.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.104 276.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.105 100.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.114 77.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.116 77.4
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.117 137.9
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.127 275.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.132 55.3
TePb (mp-19717) <1 1 0> <1 0 1> 0.134 183.9
Ni (mp-23) <1 0 0> <0 0 1> 0.138 99.5
CdS (mp-672) <1 0 0> <1 0 1> 0.142 114.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.152 285.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.165 88.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.170 320.7
Ge (mp-32) <1 1 0> <0 0 1> 0.170 232.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.183 141.1
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.191 206.9
MgO (mp-1265) <1 1 1> <1 0 1> 0.191 252.9
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.191 302.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.192 55.3
LaF3 (mp-905) <1 1 0> <0 0 1> 0.203 276.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.209 143.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.211 287.5
Ni (mp-23) <1 1 1> <1 0 1> 0.214 298.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.214 320.7
GaN (mp-804) <1 1 0> <1 0 1> 0.229 206.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.241 265.4
Ni (mp-23) <1 1 0> <1 0 1> 0.259 69.0
InP (mp-20351) <1 1 0> <1 0 0> 0.262 100.8
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.266 214.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.270 265.4
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.277 302.3
Mg (mp-153) <1 0 0> <1 0 0> 0.298 181.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
256 205 162 0 0 0
205 256 162 0 0 0
162 162 269 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
11.8 -8 -2.3 0 0 0
-8 11.8 -2.3 0 0 0
-2.3 -2.3 6.4 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 9.3
Shear Modulus GV
83 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
1.97
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Pd
Final Energy/Atom
-8.8819 eV
Corrected Energy
-35.5278 eV
-35.5278 eV = -35.5278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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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)