material

TaPt2

ID:

mp-30849

DOI:

10.17188/1205205


Tags: Platinum tantalum (2/1)

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
-0.757 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
19.19 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
Cmcm [63]
Hall
-C 2c 2
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]
PbS (mp-21276) <1 1 0> <1 0 0> 0.002 203.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.044 203.9
CdS (mp-672) <1 1 1> <0 1 0> 0.048 209.3
CdS (mp-672) <1 1 0> <1 1 1> 0.053 249.8
BN (mp-984) <1 0 0> <0 1 0> 0.059 116.3
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.073 209.3
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.076 231.8
TiO2 (mp-390) <0 0 1> <0 1 0> 0.087 116.3
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.096 312.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.101 173.9
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.110 285.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.113 209.3
C (mp-48) <0 0 1> <0 1 0> 0.122 186.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.129 203.9
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.152 203.9
Mg (mp-153) <1 0 0> <1 0 1> 0.163 115.9
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.170 285.4
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.173 249.8
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.176 209.3
CdS (mp-672) <1 0 0> <1 0 1> 0.185 58.0
ZnO (mp-2133) <1 0 0> <1 0 1> 0.185 173.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.200 285.4
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.225 312.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.247 285.4
ZnO (mp-2133) <1 0 1> <1 1 0> 0.247 234.7
C (mp-66) <1 0 0> <0 1 0> 0.254 116.3
Cu (mp-30) <1 0 0> <0 1 0> 0.267 116.3
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.298 285.4
Al (mp-134) <1 0 0> <0 1 0> 0.300 209.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.307 209.3
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.315 331.2
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.331 255.9
CdS (mp-672) <0 0 1> <1 0 0> 0.335 122.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.337 326.2
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.347 232.6
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.349 209.3
InP (mp-20351) <1 1 0> <1 0 0> 0.351 203.9
Mg (mp-153) <0 0 1> <1 0 0> 0.356 122.3
InP (mp-20351) <1 1 1> <1 0 0> 0.358 122.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.361 163.1
SiC (mp-11714) <1 0 0> <0 1 0> 0.366 348.9
C (mp-66) <1 1 0> <1 1 0> 0.369 328.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.377 122.3
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.377 234.7
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.378 186.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.393 116.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.395 116.3
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.403 231.8
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.404 116.3
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.421 140.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
419 171 152 0 0 0
171 440 150 0 0 0
152 150 385 0 0 0
0 0 0 98 0 0
0 0 0 0 23 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.9 -0.9 0 0 0
-0.9 2.9 -0.8 0 0 0
-0.9 -0.8 3.2 0 0 0
0 0 0 10.2 0 0
0 0 0 0 43.3 0
0 0 0 0 0 10.9
Shear Modulus GV
94 GPa
Bulk Modulus KV
244 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
242 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
2.52
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Pt
Final Energy/Atom
-8.7447 eV
Corrected Energy
-52.4680 eV
-52.4680 eV = -52.4680 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105802

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)