material

Zr2Pd

ID:

mp-266

DOI:

10.17188/1201202


Tags: Palladium zironium hydride (1/2/2) Palladium zirconium (1/2) Palladium zironium (1/2)

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
-0.488 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
7.86 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
I4/mmm [139]
Hall
-I 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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 146.3
Al (mp-134) <1 0 0> <0 0 1> 0.012 146.3
AlN (mp-661) <1 1 0> <1 0 0> 0.015 109.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.017 146.3
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.025 190.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.028 270.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.036 90.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.037 360.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.044 56.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.044 281.3
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.045 266.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.046 254.7
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.066 205.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.068 281.3
GaN (mp-804) <1 1 1> <1 0 0> 0.069 181.9
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.077 114.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.079 326.3
C (mp-66) <1 0 0> <0 0 1> 0.080 101.3
SiC (mp-11714) <1 1 0> <1 0 0> 0.083 109.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.085 202.5
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.097 154.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.099 112.5
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.101 101.3
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.105 316.1
Si (mp-149) <1 1 0> <1 0 0> 0.110 254.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.115 254.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.133 258.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.134 236.3
AlN (mp-661) <0 0 1> <0 0 1> 0.143 180.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.145 254.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.146 181.9
Mg (mp-153) <1 1 1> <1 0 0> 0.148 181.9
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.150 205.9
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.151 316.1
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.154 38.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.155 38.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.160 145.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.161 326.3
GaTe (mp-542812) <1 0 0> <1 0 0> 0.163 181.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.166 270.0
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.169 225.0
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.169 205.9
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.175 266.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.185 109.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.189 146.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.191 146.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.191 236.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.199 308.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.204 180.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.207 281.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 87 102 0 0 0
87 197 102 0 0 0
102 102 144 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
8.1 -1 -5.1 0 0 0
-1 8.1 -5.1 0 0 0
-5.1 -5.1 14.1 0 0 0
0 0 0 15.7 0 0
0 0 0 0 15.7 0
0 0 0 0 0 21.6
Shear Modulus GV
51 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Pd
Final Energy/Atom
-7.9120 eV
Corrected Energy
-23.7359 eV
-23.7359 eV = -23.7359 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 601953
  • 601954
  • 649158
  • 109133
  • 649146
  • 105758

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)