material

ZnPd3

ID:

mp-971909

DOI:

10.17188/1313665


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
-0.315 eV

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

Energy Above Hull / Atom
0.006 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
10.54 g/cm3

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

Decomposes To
ZnPd3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 1 0> <0 0 1> -0.025 161.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> -0.017 54.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> -0.004 161.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> -0.001 80.9
DyScO3 (mp-31120) <0 1 1> <0 0 1> -0.001 54.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 107.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 107.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.004 54.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.010 326.1
GaN (mp-804) <0 0 1> <0 0 1> 0.013 27.0
TePb (mp-19717) <1 0 0> <1 0 1> 0.018 257.9
C (mp-48) <0 0 1> <0 0 1> 0.019 188.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.019 153.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.020 260.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.024 175.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.026 296.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.028 215.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.029 217.2
Au (mp-81) <1 1 1> <1 0 1> 0.029 331.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.030 275.9
CdS (mp-672) <0 0 1> <0 0 1> 0.030 107.9
MgO (mp-1265) <1 0 0> <1 1 1> 0.033 306.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.034 323.8
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.035 257.9
Al (mp-134) <1 0 0> <0 0 1> 0.040 80.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.042 173.8
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.044 204.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.045 200.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.045 200.7
Ag (mp-124) <1 0 0> <1 0 1> 0.046 257.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.047 257.9
Ag (mp-124) <1 1 1> <1 0 1> 0.047 331.6
SiC (mp-7631) <1 0 1> <1 0 1> 0.047 331.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.048 54.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.049 175.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.051 275.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.051 260.7
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.053 257.9
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.056 255.7
Si (mp-149) <1 1 1> <1 0 1> 0.057 257.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.059 188.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.062 107.9
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.062 260.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.063 80.9
Cu (mp-30) <1 0 0> <1 0 1> 0.063 184.2
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.068 217.2
Te2W (mp-22693) <1 1 1> <1 0 0> 0.069 225.8
GaN (mp-804) <1 1 0> <1 0 1> 0.071 147.4
BN (mp-984) <1 1 1> <1 1 0> 0.072 304.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.079 275.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 164 111 0 0 0
164 175 111 -0 -0 0
111 111 237 -0 0 0
-0 0 -0 18 0 -0
0 -0 0 0 18 0
0 0 0 -0 -0 6
Compliance Tensor Sij (10-12Pa-1)
44.5 -40.3 -2 0 0 0
-40.3 44.5 -2 0 0 0
-2 -2 6.1 0 0 0
0 0 0 54.4 0 0
0 0 0 0 54.4 0
0 0 0 0 0 169.6
Shear Modulus GV
22 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
5.21
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Pd
Final Energy/Atom
-4.5127 eV
Corrected Energy
-36.1018 eV
-36.1018 eV = -36.1018 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)