material

Ti2Pd

ID:

mp-13164

DOI:

10.17188/1189429


Tags: Titanium palladium (2/1) Palladium titanium (1/2)

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
-0.453 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
6.91 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
I4/mmm [139]
Hall
-I 4 2
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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.002 87.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.007 87.7
AlN (mp-661) <1 0 1> <0 0 1> 0.014 107.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.016 87.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.023 126.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.023 126.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.026 39.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.031 280.3
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.033 293.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.033 195.0
Ni (mp-23) <1 1 0> <0 0 1> 0.035 243.7
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.036 163.1
GaSb (mp-1156) <1 1 0> <0 0 1> 0.038 273.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.051 273.0
AlN (mp-661) <1 0 0> <1 0 0> 0.052 31.1
AlN (mp-661) <1 1 1> <1 0 1> 0.053 228.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.054 39.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.056 243.7
Au (mp-81) <1 0 0> <0 0 1> 0.058 87.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.064 228.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.065 88.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.066 136.5
AlN (mp-661) <0 0 1> <0 0 1> 0.066 68.2
C (mp-66) <1 1 1> <0 0 1> 0.073 156.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.074 218.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.075 29.2
Ni (mp-23) <1 0 0> <0 0 1> 0.079 48.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.083 39.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.086 156.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.091 218.0
GaTe (mp-542812) <1 1 0> <1 0 1> 0.095 195.8
C (mp-48) <1 0 0> <1 0 0> 0.097 155.7
InP (mp-20351) <1 0 0> <0 0 1> 0.098 175.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.099 270.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.099 204.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.103 204.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.104 156.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.107 62.3
MgO (mp-1265) <1 1 0> <1 1 1> 0.109 180.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.110 155.7
Te2W (mp-22693) <0 1 0> <1 0 1> 0.110 163.1
BN (mp-984) <1 0 0> <1 0 0> 0.115 155.7
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.115 293.7
InAs (mp-20305) <1 1 0> <0 0 1> 0.117 273.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.123 39.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.135 185.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.135 31.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.136 126.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.147 87.7
Ag (mp-124) <1 0 0> <0 0 1> 0.148 87.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 94 118 0 0 0
94 225 118 0 0 0
118 118 171 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
7 -0.6 -4.5 0 0 0
-0.6 7 -4.5 0 0 0
-4.5 -4.5 12 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 14.7
Shear Modulus GV
67 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pd
Final Energy/Atom
-7.4425 eV
Corrected Energy
-22.3276 eV
-22.3276 eV = -22.3276 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163456
  • 105722
  • 649051
  • 167645

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)