material

Ti2Pd3

ID:

mp-30840

DOI:

10.17188/1205197


Tags: Titanium palladium (2/3) Palladium titanium (3/2)

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
-0.608 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
8.74 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]
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.016 285.7
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.028 285.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.044 140.0
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.056 197.8
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.065 241.7
C (mp-48) <0 0 1> <0 1 0> 0.073 131.9
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.086 190.3
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.087 285.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.102 285.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.102 285.7
C (mp-48) <1 0 1> <0 1 0> 0.104 241.7
WS2 (mp-224) <1 0 0> <0 0 1> 0.115 136.3
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.115 285.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.118 140.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.119 280.0
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.123 329.6
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.133 285.5
ZnO (mp-2133) <1 1 0> <0 1 0> 0.141 329.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.143 175.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.152 175.8
AlN (mp-661) <1 1 1> <1 0 1> 0.174 285.5
BN (mp-984) <0 0 1> <0 1 0> 0.182 329.6
SiC (mp-11714) <1 0 1> <0 1 0> 0.187 351.6
GaN (mp-804) <0 0 1> <0 1 0> 0.192 197.8
AlN (mp-661) <1 0 0> <1 1 0> 0.192 140.0
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.202 285.7
CdS (mp-672) <0 0 1> <0 1 0> 0.205 241.7
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.209 197.8
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.216 22.0
AlN (mp-661) <0 0 1> <0 1 0> 0.217 175.8
C (mp-66) <1 1 0> <1 0 1> 0.218 285.5
Ni (mp-23) <1 0 0> <0 1 0> 0.220 197.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.240 136.3
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.241 307.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.248 280.0
BN (mp-984) <1 0 0> <0 1 0> 0.256 285.7
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.258 329.6
Mg (mp-153) <1 0 1> <0 1 1> 0.262 286.3
GaN (mp-804) <1 0 0> <0 1 0> 0.270 351.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.274 280.0
Au (mp-81) <1 0 0> <0 1 0> 0.291 87.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.293 285.7
BN (mp-984) <1 1 1> <0 1 0> 0.301 307.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.301 70.0
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.304 241.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.308 332.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.308 280.0
MgO (mp-1265) <1 1 1> <0 1 0> 0.317 351.6
Mg (mp-153) <1 1 0> <0 1 0> 0.321 285.7
GaN (mp-804) <1 1 1> <1 1 0> 0.332 280.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
249 117 114 0 0 0
117 242 104 0 0 0
114 104 251 0 0 0
0 0 0 54 0 0
0 0 0 0 15 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
5.8 -2 -1.8 0 0 0
-2 5.7 -1.4 0 0 0
-1.8 -1.4 5.4 0 0 0
0 0 0 18.4 0 0
0 0 0 0 65.2 0
0 0 0 0 0 22.2
Shear Modulus GV
50 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
1.78
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
33
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pd
Final Energy/Atom
-6.8708 eV
Corrected Energy
-68.7077 eV
-68.7077 eV = -68.7077 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167650
  • 105725

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)