material

ZnCuPd2

ID:

mp-864661

DOI:

10.17188/1310089


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
-0.400 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
10.13 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
C (mp-66) <1 0 0> <1 0 0> 0.000 332.1
Ni (mp-23) <1 1 0> <1 1 0> 0.000 52.2
Ni (mp-23) <1 1 1> <1 1 1> 0.000 63.9
Au (mp-81) <1 0 0> <1 0 0> 0.003 295.2
Ag (mp-124) <1 0 0> <1 0 0> 0.006 295.2
Al (mp-134) <1 0 0> <1 0 0> 0.019 147.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.019 295.2
Al (mp-134) <1 1 0> <1 1 0> 0.020 208.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.022 255.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.027 255.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.035 191.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.042 156.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.044 295.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.047 295.2
AlN (mp-661) <0 0 1> <1 0 0> 0.048 295.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.057 147.6
GaN (mp-804) <1 0 0> <1 0 0> 0.058 184.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.063 208.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.065 156.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.084 255.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.089 184.5
Ni (mp-23) <1 0 0> <1 1 0> 0.097 260.9
Mg (mp-153) <1 0 0> <1 0 0> 0.098 184.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.102 295.2
Ge (mp-32) <1 0 0> <1 0 0> 0.106 295.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.108 147.6
Si (mp-149) <1 0 0> <1 0 0> 0.117 147.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.118 255.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.118 73.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.119 255.6
LaF3 (mp-905) <1 0 0> <1 1 1> 0.127 319.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.129 258.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.130 104.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.143 208.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.146 332.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.158 208.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.162 221.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.166 221.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.177 258.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.190 147.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.194 332.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.195 110.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.199 110.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.209 208.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.215 255.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.216 255.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.217 36.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.230 73.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.239 52.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.251 258.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 130 130 0 0 0
130 178 130 0 0 0
130 130 178 0 0 0
0 0 0 86 0 0
0 0 0 0 86 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
14.9 -6.3 -6.3 0 0 0
-6.3 14.9 -6.3 0 0 0
-6.3 -6.3 14.9 0 0 0
0 0 0 11.6 0 0
0 0 0 0 11.6 0
0 0 0 0 0 11.6
Shear Modulus GV
61 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
2.30
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
AcH3 (mp-861605) 0.0000 0.000 2
K3Tl (mp-974641) 0.0000 0.084 2
Yb3Os (mp-980006) 0.0000 0.230 2
SbPt3 (mp-973353) 0.0000 0.117 2
Rb3Ho (mp-974962) 0.0000 0.630 2
LiTl2Rh (mp-861725) 0.0000 0.001 3
Hf2RuIr (mp-973434) 0.0000 0.035 3
MgSnRh2 (mp-866073) 0.0000 0.000 3
Lu2RuRh (mp-865601) 0.0000 0.000 3
LiMg2Zn (mp-864762) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zn Cu_pv Pd
Final Energy/Atom
-4.3340 eV
Corrected Energy
-17.3358 eV
-17.3358 eV = -17.3358 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)