material

K2PdBr4

ID:

mp-27138

DOI:

10.17188/1201321


Tags: Dipotassium tetrabromopalladate High pressure experimental phase

Material Details

Final Magnetic Moment
-0.001 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
-1.188 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
3.31 g/cm3

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

Decomposes To
Stable
Band Gap
1.205 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
P4/mmm [123]
Hall
-P 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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.000 113.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.000 227.4
InP (mp-20351) <1 0 0> <0 0 1> 0.000 284.3
Au (mp-81) <1 0 0> <0 0 1> 0.004 227.4
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.005 332.3
GaN (mp-804) <0 0 1> <1 1 0> 0.007 332.3
BN (mp-984) <0 0 1> <1 0 1> 0.008 66.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.008 113.7
Mg (mp-153) <0 0 1> <1 1 0> 0.009 237.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.010 227.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.011 284.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.011 237.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.011 237.4
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.013 264.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.016 284.3
Ag (mp-124) <1 0 0> <0 0 1> 0.016 227.4
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.017 284.8
C (mp-66) <1 0 0> <0 0 1> 0.018 113.7
SiC (mp-11714) <1 1 1> <1 1 1> 0.021 222.2
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.024 284.8
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.025 237.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.026 332.3
C (mp-66) <1 1 1> <1 1 0> 0.027 284.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.028 284.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.029 284.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.033 235.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.034 235.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.034 264.1
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.036 264.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.036 222.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.036 222.2
C (mp-48) <0 0 1> <0 0 1> 0.039 227.4
C (mp-48) <1 0 1> <1 0 0> 0.040 335.7
GaN (mp-804) <1 0 0> <0 0 1> 0.041 170.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.043 56.9
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.044 198.1
Ni (mp-23) <1 1 0> <1 0 1> 0.044 264.1
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.046 198.1
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.047 264.1
LiF (mp-1138) <1 0 0> <1 1 0> 0.049 237.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.050 284.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.053 56.9
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.053 268.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.053 100.7
C (mp-48) <1 1 0> <1 1 1> 0.055 296.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.055 201.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.055 284.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.055 201.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.056 284.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.057 170.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 3 3 0 0 0
3 23 2 0 0 0
3 2 23 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
53.9 -7.2 -7.2 0 0 0
-7.2 44 -3 0 0 0
-7.2 -3 44 0 0 0
0 0 0 273.2 0 0
0 0 0 0 229.9 0
0 0 0 0 0 229.9
Shear Modulus GV
6 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PtCl4 (mp-22934) 0.0745 0.000 3
K2PtBr4 (mp-27243) 0.0533 0.006 3
Tl2PdCl4 (mp-29889) 0.1233 0.000 3
Rb2PdCl4 (mp-1025201) 0.2311 0.000 3
K2PdCl4 (mp-22956) 0.0396 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 Br Pd
Final Energy/Atom
-3.1749 eV
Corrected Energy
-22.2243 eV
-22.2243 eV = -22.2243 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1982
Submitted by
User remarks:
  • Dipotassium tetrabromopalladate
  • High pressure experimental phase

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)