material

Ti3Pd5

ID:

mp-570199

DOI:

10.17188/1275578


Tags: Palladium titanium (5/3)

Material Details

Final Magnetic Moment
0.002 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
-0.617 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
8.90 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/mmm [123]
Hall
-P 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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 273.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 54.8
Ni (mp-23) <1 0 0> <0 0 1> 0.003 98.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.006 43.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.010 152.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.010 87.7
CdSe (mp-2691) <1 1 1> <1 0 0> 0.012 266.5
InP (mp-20351) <1 0 0> <0 0 1> 0.012 142.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.013 43.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.014 273.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.020 266.5
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.021 208.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.021 87.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.026 21.9
GaSb (mp-1156) <1 1 1> <1 0 0> 0.026 266.5
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.028 266.5
InAs (mp-20305) <1 1 1> <1 0 0> 0.039 266.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.039 39.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.043 190.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.044 38.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.045 38.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.047 54.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.050 190.3
Au (mp-81) <1 0 0> <0 0 1> 0.051 87.7
PbSe (mp-2201) <1 1 1> <1 0 0> 0.055 266.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.056 263.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.061 87.7
AlN (mp-661) <1 0 1> <0 0 1> 0.076 252.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.083 153.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.084 175.3
TiO2 (mp-390) <1 1 0> <0 0 1> 0.084 263.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.085 43.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.086 266.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.091 241.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.091 175.3
Al (mp-134) <1 1 1> <1 0 0> 0.094 114.2
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.097 277.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.104 190.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.111 114.2
C (mp-66) <1 1 0> <1 0 1> 0.114 198.1
AlN (mp-661) <1 0 0> <0 0 1> 0.119 142.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.122 114.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.122 273.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.125 142.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.127 142.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.127 190.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.142 21.9
Ag (mp-124) <1 0 0> <0 0 1> 0.143 87.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.145 152.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.149 152.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
191 170 122 0 0 0
170 191 122 0 0 0
122 122 246 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
26.4 -22.3 -2.1 0 0 0
-22.3 26.4 -2.1 0 0 0
-2.1 -2.1 6.1 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 10.7
Shear Modulus GV
56 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
3.95
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pd
Final Energy/Atom
-6.8120 eV
Corrected Energy
-54.4957 eV
-54.4957 eV = -54.4957 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105726

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)