material

YPd3

ID:

mp-559

DOI:

10.17188/1270599


Tags: Palladium yttrium (3/1) Yttrium palladium (1/3)

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
-0.866 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
9.55 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 154.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 218.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.005 137.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.006 154.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.007 218.2
Si (mp-149) <1 1 1> <1 1 1> 0.007 207.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.010 207.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.017 154.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.022 218.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.022 154.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.022 154.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.023 218.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.023 218.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.029 85.7
C (mp-66) <1 1 0> <1 1 0> 0.030 72.7
C (mp-66) <1 1 1> <1 1 1> 0.030 89.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.032 222.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.035 137.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.037 72.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.038 154.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.041 290.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.042 89.1
Mg (mp-153) <1 1 1> <1 0 0> 0.047 274.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.049 218.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.052 154.3
BN (mp-984) <1 0 0> <1 0 0> 0.052 291.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.053 89.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.054 218.2
GaN (mp-804) <1 1 1> <1 0 0> 0.063 274.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.066 154.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.067 308.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.069 218.2
Ag (mp-124) <1 0 0> <1 0 0> 0.076 17.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.077 85.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.079 266.6
Ag (mp-124) <1 1 0> <1 1 0> 0.079 24.2
Ag (mp-124) <1 1 1> <1 1 1> 0.081 29.7
C (mp-48) <1 1 1> <1 1 0> 0.084 169.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.093 118.8
C (mp-48) <0 0 1> <1 1 1> 0.094 207.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.096 207.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.099 218.2
AlN (mp-661) <0 0 1> <1 1 0> 0.109 169.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.114 257.1
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.122 169.7
AlN (mp-661) <1 1 0> <1 1 0> 0.126 218.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.133 257.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.139 207.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.142 205.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.148 154.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 99 99 0 0 0
99 180 99 0 0 0
99 99 180 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
9.1 -3.2 -3.2 0 0 0
-3.2 9.1 -3.2 0 0 0
-3.2 -3.2 9.1 0 0 0
0 0 0 14.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 14.6
Shear Modulus GV
57 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Y_sv Pd
Final Energy/Atom
-6.3625 eV
Corrected Energy
-25.4501 eV
-25.4501 eV = -25.4501 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649104
  • 649102
  • 105743
  • 105744
  • 105745
  • 163410
  • 649114
  • 649115

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)