material

ZrPd

ID:

mp-13495

DOI:

10.17188/1189622


Tags: Zirconium palladium (1/1)

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
-0.654 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
8.46 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.001 191.9
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.008 238.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.011 96.2
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.025 231.4
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.026 289.2
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.030 267.9
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.030 289.2
CdS (mp-672) <1 1 0> <0 1 0> 0.034 148.8
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.038 192.5
Mg (mp-153) <1 1 1> <1 1 0> 0.042 240.6
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.050 297.7
Mg (mp-153) <1 1 0> <1 0 1> 0.051 57.8
InAs (mp-20305) <1 0 0> <1 1 0> 0.052 192.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.054 282.8
WS2 (mp-224) <1 1 1> <1 1 1> 0.066 238.9
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.068 173.5
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.079 178.6
InAs (mp-20305) <1 1 0> <0 1 0> 0.081 267.9
GaN (mp-804) <1 1 0> <1 0 1> 0.086 57.8
C (mp-48) <1 0 0> <0 0 1> 0.089 247.7
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.096 267.9
BN (mp-984) <1 0 1> <0 1 0> 0.098 223.2
TeO2 (mp-2125) <1 1 1> <0 1 0> 0.099 104.2
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.100 282.8
InAs (mp-20305) <1 1 1> <0 1 0> 0.119 327.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.125 320.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.132 119.1
GaP (mp-2490) <1 1 0> <1 0 1> 0.137 173.5
NaCl (mp-22862) <1 0 0> <0 1 1> 0.137 191.9
InP (mp-20351) <1 0 0> <0 1 0> 0.138 178.6
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.138 327.4
Te2W (mp-22693) <0 0 1> <1 1 1> 0.147 179.2
SiC (mp-8062) <1 1 0> <0 1 0> 0.147 133.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.160 106.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.166 247.7
Te2W (mp-22693) <0 1 1> <0 0 1> 0.170 176.9
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.173 144.3
AlN (mp-661) <1 0 0> <1 0 1> 0.178 173.5
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.181 191.9
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.182 173.5
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.184 267.9
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.187 104.2
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.192 173.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.197 176.9
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.208 148.8
GaN (mp-804) <1 0 0> <1 1 1> 0.209 119.5
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.226 163.7
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.233 173.5
CdS (mp-672) <1 0 0> <0 0 1> 0.236 141.5
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.237 59.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
206 117 126 0 0 0
117 216 95 0 0 0
126 95 145 0 0 0
0 0 0 8 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
11.3 -2.5 -8.2 0 0 0
-2.5 7 -2.4 0 0 0
-8.2 -2.4 15.7 0 0 0
0 0 0 127.7 0 0
0 0 0 0 15.3 0
0 0 0 0 0 15.3
Shear Modulus GV
43 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
4.57
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Pd
Final Energy/Atom
-7.5146 eV
Corrected Energy
-30.0584 eV
-30.0584 eV = -30.0584 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55546

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)