material

ZrPd

ID:

mp-13496

DOI:

10.17188/1189623


Tags: 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
Unknown
Formation Energy / Atom
-0.588 eV

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

Energy Above Hull / Atom
0.066 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
8.67 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 ↑ ↓

  • 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
-11.20
Poisson's Ratio
0.49

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Pd
Final Energy/Atom
-7.4486 eV
Corrected Energy
-14.8972 eV
-14.8972 eV = -14.8972 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55547

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)