material

ZrPd3

ID:

mp-30842

DOI:

10.17188/1205199


Tags: Palladium zirconium (3/1)

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
-0.823 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
10.34 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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 1 1> <0 0 1> 0.001 28.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.002 197.2
C (mp-48) <0 0 1> <0 0 1> 0.004 84.5
BN (mp-984) <0 0 1> <0 0 1> 0.005 197.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.006 28.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.008 197.2
Al (mp-134) <1 1 1> <0 0 1> 0.008 28.2
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.024 290.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.032 338.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.046 197.2
Ni (mp-23) <1 0 0> <0 0 1> 0.048 197.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.051 277.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.053 301.9
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.057 290.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.062 197.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.065 112.7
Mg (mp-153) <1 0 0> <1 0 0> 0.072 267.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.075 185.0
Ni (mp-23) <1 1 1> <0 0 1> 0.078 84.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.096 185.0
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.108 301.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.110 213.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.113 160.2
GaN (mp-804) <0 0 1> <0 0 1> 0.120 253.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.122 320.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.125 185.0
GaP (mp-2490) <1 1 0> <1 0 1> 0.134 301.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.140 185.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.154 120.8
Mg (mp-153) <0 0 1> <0 0 1> 0.163 112.7
Au (mp-81) <1 1 1> <0 0 1> 0.164 366.3
Ag (mp-124) <1 0 0> <0 0 1> 0.170 309.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.184 320.4
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.187 301.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.187 253.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.194 267.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.203 267.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.204 253.6
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.216 181.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.235 267.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.248 160.2
Au (mp-81) <1 0 0> <0 0 1> 0.257 309.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.264 267.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.270 53.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.280 320.4
Cu (mp-30) <1 1 0> <0 0 1> 0.290 366.3
AlN (mp-661) <1 1 0> <1 0 1> 0.291 241.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.295 197.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.296 112.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.298 112.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 115 106 0 -0 0
115 284 106 0 -0 0
106 106 296 0 0 0
0 0 0 68 0 0
-0 -0 0 0 68 -0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.4 -1.1 0 0 0
-1.4 4.5 -1.1 0 0 0
-1.1 -1.1 4.2 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 11.8
Shear Modulus GV
80 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
169 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
169 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Pd
Final Energy/Atom
-6.8401 eV
Corrected Energy
-109.4421 eV
-109.4421 eV = -109.4421 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105761

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)