material

K2H4Pd

ID:

mp-643257

DOI:

10.17188/1280277


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
-0.375 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
2.34 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.648 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Au (mp-81) <1 0 0> <0 0 1> 0.000 34.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 278.3
Te2W (mp-22693) <0 1 1> <1 1 1> 0.001 292.3
Ag (mp-124) <1 1 0> <1 0 1> 0.001 171.7
Al (mp-134) <1 0 0> <0 0 1> 0.001 278.3
Au (mp-81) <1 1 0> <1 0 1> 0.001 171.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.002 257.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.002 90.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.002 173.9
Ag (mp-124) <1 0 0> <0 0 1> 0.002 34.8
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.004 286.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.004 219.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 243.5
PbSe (mp-2201) <1 1 0> <1 1 1> 0.005 219.3
GaSb (mp-1156) <1 1 0> <1 1 1> 0.005 219.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.005 136.3
BN (mp-984) <1 0 0> <1 0 0> 0.005 136.3
GaN (mp-804) <1 0 1> <0 0 1> 0.005 208.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 278.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.005 272.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.005 173.9
CdSe (mp-2691) <1 1 0> <1 1 1> 0.006 219.3
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.006 257.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.007 173.9
BN (mp-984) <0 0 1> <1 1 1> 0.007 219.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.007 173.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.007 313.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.008 313.1
CdS (mp-672) <0 0 1> <0 0 1> 0.009 243.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.010 139.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.010 173.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.013 173.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.013 313.1
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.014 228.9
SiC (mp-8062) <1 1 0> <1 1 1> 0.014 219.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.014 136.3
Au (mp-81) <1 1 1> <0 0 1> 0.015 243.5
Mg (mp-153) <1 0 1> <0 0 1> 0.015 208.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.017 173.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.018 313.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.018 272.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.019 136.3
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.020 219.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.022 321.4
InAs (mp-20305) <1 1 0> <1 1 1> 0.023 219.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.024 128.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.024 313.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.024 278.3
GaN (mp-804) <1 1 1> <0 0 1> 0.026 278.3
Ag (mp-124) <1 1 1> <0 0 1> 0.026 243.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
24 7 9 0 0 0
7 24 9 0 0 0
9 9 32 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
47.9 -9.9 -10.5 0 0 0
-9.9 47.9 -10.5 0 0 0
-10.5 -10.5 37.4 0 0 0
0 0 0 161.3 0 0
0 0 0 0 161.3 0
0 0 0 0 0 132.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2PtCl4 (mp-29216) 0.5143 0.000 3
Rb2H4Pd (mp-644494) 0.5733 0.000 3
Cs2PdCl4 (mp-30314) 0.5522 0.001 3
Na2H4Pt (mp-697096) 0.3830 0.000 3
Na2H4Pd (mp-643260) 0.3509 0.000 3
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: K_sv H Pd
Final Energy/Atom
-3.2830 eV
Corrected Energy
-22.9812 eV
-22.9812 eV = -22.9812 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)