material

GePd2

ID:

mp-423

DOI:

10.17188/1207984


Tags: Palladium germanide Palladium germanide (2/1) Dipalladium germanide

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
Unknown
Formation Energy / Atom
-0.545 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
10.19 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
P62m [189]
Hall
P 6 2
Point Group
6m2
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 1 1> <0 0 1> 0.002 158.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.002 158.3
GaAs (mp-2534) <1 1 1> <1 0 0> 0.002 286.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.003 286.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.003 238.4
BN (mp-984) <0 0 1> <1 0 0> 0.014 190.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 158.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.021 158.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.022 158.3
Ge (mp-32) <1 1 1> <1 0 0> 0.026 286.1
Ni (mp-23) <1 0 0> <1 1 0> 0.031 123.9
Ag (mp-124) <1 0 0> <1 1 0> 0.033 206.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.055 214.6
C (mp-66) <1 0 0> <1 1 0> 0.056 165.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.067 214.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.072 190.7
CdS (mp-672) <1 0 0> <1 0 0> 0.075 143.0
Ag (mp-124) <1 1 1> <0 0 1> 0.077 118.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.088 158.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.090 118.8
Au (mp-81) <1 1 0> <0 0 1> 0.091 197.9
Mg (mp-153) <0 0 1> <1 0 0> 0.095 262.2
C (mp-66) <1 1 0> <1 0 0> 0.095 71.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.098 71.5
Au (mp-81) <1 0 0> <1 1 0> 0.105 206.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.110 214.6
WS2 (mp-224) <1 0 1> <1 1 1> 0.116 228.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.118 165.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.129 165.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.134 262.2
LiF (mp-1138) <1 1 0> <1 1 1> 0.135 286.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.135 262.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.135 214.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.136 277.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.140 214.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.148 123.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.150 277.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.150 309.9
Ag (mp-124) <1 1 0> <0 0 1> 0.155 197.9
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.157 309.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.161 143.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.173 277.1
Au (mp-81) <1 1 1> <0 0 1> 0.182 118.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.183 262.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.183 277.1
Cu (mp-30) <1 0 0> <1 0 0> 0.184 143.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.190 262.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.192 214.6
BN (mp-984) <1 0 0> <1 0 1> 0.212 231.1
AlN (mp-661) <1 1 0> <1 0 0> 0.213 214.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 131 142 0 -0 0
131 201 142 -0 -0 0
142 142 155 0 0 0
0 0 0 74 0 0
-0 -0 0 0 74 -0
0 0 0 -0 -0 35
Compliance Tensor Sij (10-12Pa-1)
13.9 -0.3 -12.3 0 0 0
-0.3 13.9 -12.3 0 0 0
-12.3 -12.3 29 0 0 0
0 0 0 13.4 0 0
0 0 0 0 13.4 0
0 0 0 0 0 28.4
Shear Modulus GV
46 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
2.64
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Ge_d Pd
Final Energy/Atom
-5.5344 eV
Corrected Energy
-49.8095 eV
-49.8095 eV = -49.8095 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52052
  • 76140
  • 637541
  • 53879

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)