material

GePd
ID:

mp-1424
DOI:

10.17188/1190572

Tags: Palladium germanide Palladium germanide (1/1)

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
NM
Formation Energy / Atom
-0.466 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
8.92 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 76624 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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%)

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]
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.012 45.6
LaF3 (mp-905) <1 0 1> <0 0 1> 0.012 211.0
Cu (mp-30) <1 0 0> <0 1 0> 0.013 91.2
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.014 182.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.014 182.3
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.014 217.0
LaF3 (mp-905) <0 0 1> <0 1 0> 0.017 45.6
Te2W (mp-22693) <1 1 1> <0 1 0> 0.019 113.9
CdS (mp-672) <1 0 0> <1 1 0> 0.023 86.8
CdS (mp-672) <1 0 1> <1 0 0> 0.036 295.5
CdS (mp-672) <1 1 0> <0 1 1> 0.037 248.5
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.041 205.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 1 0> 0.046 182.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.050 147.7
C (mp-66) <1 1 0> <0 1 0> 0.056 91.2
CdS (mp-672) <0 0 1> <0 1 0> 0.057 45.6
AlN (mp-661) <0 0 1> <0 1 0> 0.064 68.4
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.064 217.4
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.070 130.2
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.070 159.5
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.072 332.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.073 232.1
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.074 217.4
Au (mp-81) <1 1 0> <1 0 0> 0.075 73.9
Te2W (mp-22693) <1 0 0> <1 0 0> 0.079 295.5
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.080 45.6
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.081 227.9
GaN (mp-804) <0 0 1> <0 1 0> 0.085 159.5
SiC (mp-7631) <1 0 1> <0 0 1> 0.087 189.9
LaF3 (mp-905) <1 0 0> <1 0 1> 0.088 212.7
GaTe (mp-542812) <0 0 1> <0 1 0> 0.088 227.9
InP (mp-20351) <1 1 1> <0 1 0> 0.091 182.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.093 63.3
Ag (mp-124) <1 1 0> <1 0 0> 0.095 73.9
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.101 303.8
KP(HO2)2 (mp-23959) <1 1 0> <0 1 0> 0.102 136.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.104 184.7
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.106 279.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.107 211.0
BN (mp-984) <1 0 0> <0 0 1> 0.111 274.4
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.115 159.5
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.120 205.1
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.121 110.8
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.121 227.9
InSb (mp-20012) <1 0 0> <0 1 1> 0.122 310.6
GaSe (mp-1943) <0 0 1> <0 1 1> 0.125 217.4
Au (mp-81) <1 0 0> <0 0 1> 0.134 105.5
CdTe (mp-406) <1 0 0> <0 1 1> 0.136 310.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.137 63.3
PbSe (mp-2201) <1 1 0> <1 0 0> 0.141 110.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
178 85 112 0 0 0
85 175 111 0 0 0
112 111 137 0 0 0
0 0 0 58 0 0
0 0 0 0 68 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
11.7 0.8 -10.3 0 0 0
0.8 11.8 -10.3 0 0 0
-10.3 -10.3 24 0 0 0
0 0 0 17.3 0 0
0 0 0 0 14.7 0
0 0 0 0 0 13.5
Shear Modulus GV
52 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
2.05
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnAs (mp-22240) 0.2127 0.018 2
SiPd (mp-389) 0.2145 0.000 2
NiGe (mp-1099) 0.2172 0.000 2
MnAs (mp-612701) 0.2072 0.018 2
SiNi (mp-351) 0.1697 0.000 2
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: Ge_d Pd
Final Energy/Atom
-5.3626 eV
Corrected Energy
-42.9010 eV
-42.9010 eV = -42.9010 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 76624
  • 659798
Submitted by
User remarks:
  • Palladium germanide

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)