material

K2H4Pd

ID:

mp-643257

DOI:

10.17188/1280277


Tags: Dipotassium tetradeuteridopalladate

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
-0.379 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 ↑ ↓

  • 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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.88 0.00 0.00
0.00 2.88 0.00
0.00 0.00 2.68
Dielectric Tensor εij (total)
6.47 0.00 0.00
0.00 6.47 0.00
0.00 0.00 5.32
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.81
Polycrystalline dielectric constant εpoly
(total)
6.09
Refractive Index n
1.68
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
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


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ICSD IDs
  • 71776

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)