material

ZnPd3

ID:

mp-865425

DOI:

10.17188/1310719


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
-0.321 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
10.51 g/cm3

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

Decomposes To
Stable
Band Gap
0.060 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.000 303.8
InP (mp-20351) <1 0 0> <0 0 1> 0.016 141.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.018 157.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.026 78.5
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.039 137.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.040 61.4
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.043 137.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.046 241.3
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.051 217.0
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.054 137.9
GaN (mp-804) <1 1 1> <1 1 0> 0.058 303.8
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.059 138.4
Ni (mp-23) <1 0 0> <1 0 0> 0.063 61.4
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.066 241.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.074 43.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.076 173.6
GaSe (mp-1943) <1 0 1> <1 0 0> 0.078 276.2
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.081 275.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.089 266.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.093 61.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.103 86.8
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.107 137.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.109 78.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.115 314.0
Mg (mp-153) <1 0 0> <0 0 1> 0.116 235.5
GaN (mp-804) <1 1 0> <1 1 0> 0.118 86.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.120 31.4
Ni (mp-23) <1 1 1> <1 0 1> 0.128 172.3
Mg (mp-153) <1 1 1> <1 1 0> 0.130 303.8
Ag (mp-124) <1 1 0> <0 0 1> 0.132 266.9
PbSe (mp-2201) <1 1 0> <1 0 1> 0.135 275.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.141 43.4
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.141 241.3
SiC (mp-7631) <1 1 0> <1 0 0> 0.145 245.5
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.148 260.4
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.148 172.3
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.148 303.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.148 130.2
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.152 68.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.152 153.4
Mg (mp-153) <1 1 0> <1 1 0> 0.153 86.8
GaSb (mp-1156) <1 1 0> <1 0 1> 0.154 275.8
GaN (mp-804) <0 0 1> <0 0 1> 0.155 172.7
SiC (mp-8062) <1 1 0> <1 0 0> 0.157 245.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.158 78.5
AlN (mp-661) <1 1 1> <1 0 1> 0.159 172.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.160 157.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.161 172.7
Au (mp-81) <1 0 0> <0 0 1> 0.164 141.3
SiC (mp-11714) <1 0 0> <1 0 1> 0.165 310.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 138 138 0 0 0
138 179 138 0 0 0
138 138 187 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
16.6 -7.6 -6.6 0 0 0
-7.6 16.6 -6.6 0 0 0
-6.6 -6.6 15.2 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 18.4
Shear Modulus GV
48 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
1.67
Poisson's Ratio
0.37

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
-4.5187 eV
Corrected Energy
-18.0748 eV
-18.0748 eV = -18.0748 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)