material

Zn3Pd

ID:

mp-865357

DOI:

10.17188/1310662


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
-0.347 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
8.58 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <0 0 1> <0 0 1> -0.006 127.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> -0.003 212.8
InP (mp-20351) <1 0 0> <0 0 1> 0.000 70.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.002 113.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.002 227.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.006 184.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.007 127.7
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.011 323.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.019 212.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.021 212.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.022 127.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.027 127.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.033 85.1
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.033 239.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.040 212.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.041 127.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.042 127.7
CdS (mp-672) <0 0 1> <0 0 1> 0.044 212.8
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.045 217.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.047 326.3
SiC (mp-11714) <1 1 1> <1 1 0> 0.049 219.9
InAs (mp-20305) <1 1 0> <1 1 1> 0.054 323.4
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.057 323.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.063 141.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.065 113.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.072 127.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.072 227.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.077 279.8
AlN (mp-661) <1 0 0> <0 0 1> 0.078 156.1
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.078 312.2
BN (mp-984) <0 0 1> <0 0 1> 0.081 113.5
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.089 273.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.098 212.8
C (mp-66) <1 0 0> <0 0 1> 0.108 113.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.115 354.7
AlN (mp-661) <1 0 1> <0 0 1> 0.127 198.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.127 56.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.127 175.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.130 212.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.136 127.7
CdSe (mp-2691) <1 1 0> <1 1 1> 0.139 323.4
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.149 279.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.160 70.9
GaSb (mp-1156) <1 1 0> <1 1 1> 0.172 323.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.174 99.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.175 227.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.184 312.2
KCl (mp-23193) <1 1 0> <1 0 1> 0.184 170.9
BN (mp-984) <1 0 1> <1 1 1> 0.186 138.6
Mg (mp-153) <1 1 0> <1 1 0> 0.195 87.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 138 72 0 0 0
138 136 72 -0 0 0
72 72 178 0 0 0
0 -0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
-368.3 373 -1.9 0 0 0
373 -368.3 -1.9 0 0 0
-1.9 -1.9 7.1 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 11.9
Shear Modulus GV
51 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
-4 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
-78.06
Poisson's Ratio
0.40

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
-2.5941 eV
Corrected Energy
-10.3766 eV
-10.3766 eV = -10.3766 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)