material

K2PdF4

ID:

mp-28163

DOI:

10.17188/1202290


Tags: Dipotassium tetrafluoropalladate

Material Details

Final Magnetic Moment
-0.209 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
-2.440 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
3.33 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 ↑ ↓

  • 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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.20 -0.07 -0.12
-0.07 2.38 -0.07
-0.12 -0.07 2.30
Dielectric Tensor εij (total)
4.55 -0.01 -0.05
-0.01 6.32 1.05
-0.05 1.05 7.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.29
Polycrystalline dielectric constant εpoly
(total)
6.09
Refractive Index n
1.51
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
68
U Values
--
Pseudopotentials
VASP PAW: K_sv Pd F
Final Energy/Atom
-4.3048 eV
Corrected Energy
-30.1336 eV
-30.1336 eV = -30.1336 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.67 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.71 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
3.64 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
3.68 eV
derivative discontinuity
functional
GLLB-SC
0.97 eV

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ICSD IDs
  • 33888

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)