material

TaPt3

ID:

mp-30850

DOI:

10.17188/1205206


Tags: Platinum tantalum (3/1) - HT

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
-0.720 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
19.91 g/cm3

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

Decomposes To
TaPt3
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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
C (mp-48) <1 0 1> <0 0 1> 0.008 159.4
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.023 284.9
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.023 137.9
LaF3 (mp-905) <1 0 0> <1 0 1> 0.025 107.6
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.026 75.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.051 249.3
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.055 129.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.057 273.2
GaN (mp-804) <1 0 1> <0 1 1> 0.058 172.4
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.066 286.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.067 182.1
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.068 138.5
C (mp-66) <1 1 1> <1 0 1> 0.073 286.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.074 204.9
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.075 309.6
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.080 204.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.109 273.2
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.111 265.4
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.116 265.5
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.133 129.5
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.135 155.4
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.139 221.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.143 249.3
CdS (mp-672) <1 0 1> <1 1 0> 0.154 227.5
Mg (mp-153) <1 0 0> <0 1 0> 0.156 233.1
TePb (mp-19717) <1 0 0> <1 0 1> 0.169 215.1
AlN (mp-661) <0 0 1> <1 0 0> 0.171 110.8
SiC (mp-8062) <1 0 0> <1 0 1> 0.174 286.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.187 113.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.213 68.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.218 193.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.219 221.6
GaN (mp-804) <0 0 1> <0 1 0> 0.220 181.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.232 273.2
GaN (mp-804) <1 0 0> <0 1 0> 0.240 233.1
Te2W (mp-22693) <0 1 1> <0 1 0> 0.270 233.1
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.285 322.7
Te2W (mp-22693) <1 1 0> <1 1 1> 0.307 221.2
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.309 103.5
CdS (mp-672) <1 0 0> <1 1 0> 0.309 113.8
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.312 207.2
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.332 303.4
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.350 309.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.352 182.1
Ni (mp-23) <1 0 0> <1 0 0> 0.379 193.9
Mg (mp-153) <1 0 1> <0 1 1> 0.389 172.4
InP (mp-20351) <1 1 1> <1 0 0> 0.402 249.3
BN (mp-984) <0 0 1> <0 0 1> 0.430 182.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.446 91.1
MgO (mp-1265) <1 1 1> <0 1 1> 0.447 310.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
410 175 195 0 0 0
175 441 169 0 0 0
195 169 424 0 0 0
0 0 0 49 0 0
0 0 0 0 81 0
0 0 0 0 0 101
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.9 -1.2 0 0 0
-0.9 2.9 -0.8 0 0 0
-1.2 -0.8 3.2 0 0 0
0 0 0 20.4 0 0
0 0 0 0 12.3 0
0 0 0 0 0 9.9
Shear Modulus GV
95 GPa
Bulk Modulus KV
262 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
262 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
262 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Pt
Final Energy/Atom
-8.2244 eV
Corrected Energy
-65.7952 eV
-65.7952 eV = -65.7952 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105803

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)