material

Re3Pd

ID:

mp-862586

DOI:

10.17188/1309472


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
-0.058 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
18.45 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
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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 107.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 107.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.008 53.9
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.011 223.1
GaN (mp-804) <0 0 1> <0 0 1> 0.013 27.0
GaN (mp-804) <1 1 0> <1 0 1> 0.020 146.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.022 123.9
CdS (mp-672) <0 0 1> <0 0 1> 0.040 107.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.047 198.3
C (mp-48) <0 0 1> <0 0 1> 0.055 188.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.088 188.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.093 107.8
C (mp-48) <1 0 1> <1 1 0> 0.107 257.6
Cu (mp-30) <1 1 1> <1 0 0> 0.154 247.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.158 272.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.179 173.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.186 80.9
TePb (mp-19717) <1 0 0> <1 0 1> 0.191 256.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.205 242.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.234 107.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.242 173.5
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.266 173.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.306 253.4
Mg (mp-153) <1 1 0> <1 0 1> 0.312 146.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.319 152.1
Ag (mp-124) <1 0 0> <1 0 1> 0.325 256.3
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.328 256.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.351 173.5
GaP (mp-2490) <1 1 0> <1 0 0> 0.364 173.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.369 214.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.372 173.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.380 173.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.380 323.4
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.380 214.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.384 53.9
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.385 329.5
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.387 183.1
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.397 257.6
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.406 256.3
Ag (mp-124) <1 1 1> <1 0 1> 0.417 329.5
SiC (mp-7631) <1 0 1> <1 0 1> 0.438 329.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.438 247.8
Au (mp-81) <1 1 1> <1 0 1> 0.478 329.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.482 257.6
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.502 257.6
GaN (mp-804) <1 1 1> <1 0 0> 0.540 123.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.547 123.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.548 27.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.551 27.0
WS2 (mp-224) <1 0 1> <0 0 1> 0.560 323.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
492 182 172 -0 -0 0
182 492 172 -0 -0 0
172 172 652 0 0 0
0 0 0 173 0 -0
0 0 0 0 173 -0
0 0 0 0 -0 155
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.8 -0.5 0 0 0
-0.8 2.5 -0.5 0 0 0
-0.5 -0.5 1.8 0 0 0
0 0 0 5.8 0 0
0 0 0 0 5.8 0
0 0 0 0 0 6.4
Shear Modulus GV
174 GPa
Bulk Modulus KV
299 GPa
Shear Modulus GR
171 GPa
Bulk Modulus KR
295 GPa
Shear Modulus GVRH
173 GPa
Bulk Modulus KVRH
297 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Re_pv Pd
Final Energy/Atom
-10.6838 eV
Corrected Energy
-85.4704 eV
-85.4704 eV = -85.4704 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)