material

ZrPd

ID:

mp-13496

DOI:

10.17188/1189623


Tags: Palladium zirconium (1/1) High pressure experimental phase Zirconium palladium - HT

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
Non-magnetic
Formation Energy / Atom
-0.591 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.058 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
8.65 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ZrPd
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
TbScO3 (mp-31119) <0 1 1> <1 0 0> -0.042 270.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.041 180.3
ZnO (mp-2133) <0 0 1> <1 0 0> -0.038 56.4
ZnO (mp-2133) <1 0 1> <1 0 0> -0.034 78.9
MgF2 (mp-1249) <1 1 1> <1 0 0> -0.012 90.2
CdS (mp-672) <1 1 0> <1 0 0> -0.002 248.0
GaN (mp-804) <1 1 1> <1 0 0> 0.001 304.3
GaN (mp-804) <1 1 0> <1 1 0> 0.002 175.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.003 136.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.004 270.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.007 270.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.012 175.3
TiO2 (mp-390) <1 1 1> <1 0 0> 0.012 270.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.018 90.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.018 281.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.020 101.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.020 281.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.022 281.8
Si (mp-149) <1 1 0> <1 1 0> 0.023 127.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.027 127.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.027 127.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.029 127.5
Ni (mp-23) <1 1 1> <1 0 0> 0.030 169.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.031 146.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.032 326.9
Mg (mp-153) <1 1 1> <1 0 0> 0.040 304.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.042 175.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.048 326.9
C (mp-66) <1 0 0> <1 0 0> 0.049 101.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.051 56.4
C (mp-66) <1 1 0> <1 1 0> 0.052 143.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.052 202.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.059 326.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.061 225.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.064 112.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.066 281.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.067 169.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.067 127.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.068 58.6
AlN (mp-661) <1 1 0> <1 0 0> 0.069 191.6
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.074 273.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.077 58.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.078 281.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.079 63.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.082 281.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.083 302.9
Mg (mp-153) <1 1 0> <1 1 0> 0.085 175.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.089 281.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.097 175.3
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.099 63.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 146 146 0 0 0
146 137 146 0 0 0
146 146 137 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
-69.5 35.9 35.9 0 0 0
35.9 -69.5 35.9 0 0 0
35.9 35.9 -69.5 0 0 0
0 0 0 29.3 0 0
0 0 0 0 29.3 0
0 0 0 0 0 29.3
Shear Modulus GV
19 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
-15 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
-11.19
Poisson's Ratio
0.49

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Pd
Final Energy/Atom
-7.4562 eV
Corrected Energy
-14.9124 eV
-14.9124 eV = -14.9124 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 186410
  • 55547
Submitted by
User remarks:
  • Palladium zirconium (1/1)
  • High pressure experimental phase

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)