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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg6ZrGa (mp-1022479) 0.4707 0.136 3
Mg6CdSb (mp-1017186) 0.4498 0.094 3
Mg6CdBi (mp-1017180) 0.4686 0.070 3
GaCo2Ni (mp-20551) 0.2182 0.085 3
MnGaFe2 (mp-1065753) 0.2460 0.041 3
Cr8Ni50Mo15W2 (mp-767372) 0.5098 0.030 4
CrFeCoNi (mp-1012640) 0.5275 0.060 4
CrFeCoNi (mp-1096923) 0.5591 0.132 4
Rb3Ba (mp-975053) 0.0213 0.140 2
DyAl3 (mp-31178) 0.0108 0.149 2
Zn3Rh (mp-865342) 0.0036 0.000 2
Zn3Ir (mp-865362) 0.0107 0.000 2
Zr3Sn (mp-1094255) 0.0036 0.040 2
Na (mp-974920) 0.2761 0.003 1
Rb (mp-975519) 0.2025 0.006 1
Ba (mp-1058581) 0.2649 0.014 1
Tl (mp-151) 0.2880 0.020 1
In (mp-1055994) 0.1802 0.000 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 Pd
Final Energy/Atom
-2.5973 eV
Corrected Energy
-10.3894 eV
-10.3894 eV = -10.3894 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)