material

K2PdF4

ID:

mp-28163

DOI:

10.17188/1202290


Tags: High pressure experimental phase Dipotassium tetrafluoropalladate

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
-2.434 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
3.32 g/cm3

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

Decomposes To
Stable
Band Gap
1.873 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

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]
Ni (mp-23) <1 1 0> <1 0 0> 0.001 52.3
InSb (mp-20012) <1 0 0> <1 1 -1> 0.007 310.0
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.007 222.0
ZnO (mp-2133) <1 0 1> <0 1 0> 0.007 256.8
Al (mp-134) <1 1 0> <1 0 0> 0.008 209.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.008 235.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.009 128.4
CdTe (mp-406) <1 0 0> <1 1 -1> 0.010 310.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.011 78.4
BN (mp-984) <1 0 0> <1 1 0> 0.013 250.7
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.014 301.8
SiC (mp-11714) <1 1 0> <1 0 -1> 0.014 323.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.014 52.3
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.016 200.6
BN (mp-984) <0 0 1> <1 0 0> 0.017 130.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.019 150.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.021 209.0
YAlO3 (mp-3792) <0 1 1> <1 0 -1> 0.022 193.8
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.023 299.6
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.024 150.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.027 133.8
PbS (mp-21276) <1 1 1> <1 0 0> 0.029 313.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.029 241.4
C (mp-48) <1 0 0> <0 1 0> 0.030 171.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.033 209.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.033 365.8
Ni (mp-23) <1 0 0> <1 0 0> 0.034 182.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.035 130.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.036 181.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.037 241.4
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.037 222.0
YAlO3 (mp-3792) <1 0 1> <1 0 -1> 0.038 193.8
Te2W (mp-22693) <0 1 1> <0 1 1> 0.038 295.9
Al (mp-134) <1 0 0> <0 0 1> 0.039 241.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.039 365.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.040 313.5
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.040 238.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.040 287.4
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.041 104.5
Si (mp-149) <1 0 0> <1 1 1> 0.041 238.3
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.042 222.0
CdS (mp-672) <1 0 1> <0 1 0> 0.043 128.4
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.044 214.0
Cu (mp-30) <1 0 0> <1 1 0> 0.044 300.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.046 104.5
GaN (mp-804) <1 1 0> <1 1 -1> 0.048 232.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.049 214.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.049 287.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.049 128.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.050 235.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 10 21 0 9 0
10 61 24 0 1 0
21 24 35 0 3 0
0 0 0 11 0 2
9 1 3 0 11 0
0 0 0 2 0 6
Compliance Tensor Sij (10-12Pa-1)
69.7 6.7 -43.4 0 -47.7 0
6.7 22.9 -19.4 0 -3.7 0
-43.4 -19.4 66.4 0 22.2 0
0 0 0 96.6 0 -32.2
-47.7 -3.7 22.2 0 124.6 0
0 0 0 -32.2 0 181.7
Shear Modulus GV
11 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
2.50
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs4IrO4 (mp-561672) 0.5839 0.000 3
Dy2CuO4 (mp-752673) 0.6998 0.025 3
Er2CuO4 (mp-753901) 0.6991 0.033 3
Ho2CuO4 (mp-754263) 0.7060 0.028 3
Y2CuO4 (mp-755924) 0.7008 0.034 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: F K_sv Pd
Final Energy/Atom
-4.3020 eV
Corrected Energy
-30.1140 eV
-30.1140 eV = -30.1140 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33888
Submitted by
User remarks:
  • High pressure experimental phase
  • Dipotassium tetrafluoropalladate

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)