material

PdF3

ID:

mp-14112

DOI:

10.17188/1189936


Tags: High pressure experimental phase Palladium(III) fluoride

Material Details

Final Magnetic Moment
1.001 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
-1.562 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.029 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
4.42 g/cm3

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

Decomposes To
PdF3
Band Gap
0.000 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
P321 [150]
Hall
P 3 2"
Point Group
32
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 25.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 76.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 76.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 177.4
AlN (mp-661) <0 0 1> <0 0 1> 0.002 25.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 304.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.004 76.0
C (mp-48) <1 0 1> <1 0 1> 0.005 140.4
TiO2 (mp-390) <1 1 0> <1 0 0> 0.005 157.3
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.006 126.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.008 327.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.012 157.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.013 196.6
Al (mp-134) <1 0 0> <1 0 0> 0.015 196.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.018 76.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.018 304.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.019 177.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.019 93.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.020 304.1
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.021 187.1
C (mp-66) <1 1 0> <1 0 1> 0.023 233.9
C (mp-48) <0 0 1> <0 0 1> 0.025 101.4
CdTe (mp-406) <1 0 0> <1 1 1> 0.027 218.0
SiC (mp-8062) <1 0 0> <1 1 1> 0.028 290.7
InSb (mp-20012) <1 0 0> <1 1 1> 0.034 218.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.034 196.6
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.035 272.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.037 304.1
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.038 93.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.041 272.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.042 278.7
C (mp-48) <1 0 0> <1 1 0> 0.044 136.2
Te2W (mp-22693) <1 0 0> <1 1 1> 0.046 290.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.048 118.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.048 304.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.050 101.4
Si (mp-149) <1 0 0> <1 0 0> 0.052 118.0
CdS (mp-672) <1 1 0> <1 0 0> 0.054 196.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.055 76.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.056 275.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.057 25.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.060 329.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.061 25.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.069 329.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.074 236.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.075 145.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.078 136.2
Ni (mp-23) <1 1 1> <1 0 0> 0.078 236.0
Te2Mo (mp-602) <1 1 1> <1 1 1> 0.079 290.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.082 196.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 15 45 -17 -0 0
15 59 45 17 0 0
45 45 101 0 0 0
-17 17 -0 35 0 0
-0 0 -0 0 35 -17
0 0 0 0 -17 22
Compliance Tensor Sij (10-12Pa-1)
32.9 -3.7 -13 17.8 0 0
-3.7 32.9 -13 -17.8 0 0
-13 -13 21.4 0 0 0
17.8 -17.8 0 46.1 0 0
0 0 0 0 46.1 35.5
0 0 0 0 35.5 73.2
Shear Modulus GV
26 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
3.62
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnNiF6 (mvc-15458) 0.3030 0.000 3
Cr4(OF3)3 (mp-779956) 0.3004 0.093 3
CrNiF6 (mp-690539) 0.3067 0.000 3
Co4OF11 (mp-763328) 0.2843 0.060 3
ZnCrF6 (mp-35311) 0.3041 0.001 3
CsAlCuF6 (mp-510370) 0.6863 0.000 4
Cs2LiAl3F12 (mp-13634) 0.5324 0.000 4
GaF3 (mp-588) 0.3604 0.000 2
CoF3 (mp-868627) 0.2128 0.162 2
CrF3 (mp-560338) 0.3604 0.000 2
CoF3 (mp-561038) 0.3375 0.000 2
FeF3 (mp-607358) 0.3559 0.004 2
CsMnMo(OF)3 (mp-699398) 0.6666 0.071 5
RbNiW(OF)3 (mp-694996) 0.7184 0.080 5
TiNbTl(O2F)2 (mp-677378) 0.6170 0.030 5
TiTlWO5F (mp-690560) 0.5956 0.000 5
CsTiCuOF5 (mp-677489) 0.6965 0.044 5
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 Pd
Final Energy/Atom
-3.9234 eV
Corrected Energy
-47.0806 eV
-47.0806 eV = -47.0806 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29135
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium(III) fluoride

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)