material

SrPdF4

ID:

mp-12622

DOI:

10.17188/1189088


Tags: High pressure experimental phase Strontium palladium fluoride

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
-2.882 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
4.72 g/cm3

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

Decomposes To
Stable
Band Gap
1.325 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/mcm [140]
Hall
-I 4 2c
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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 175.8
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.000 219.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 175.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.001 316.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.002 175.8
AlN (mp-661) <1 1 0> <1 1 0> 0.003 272.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.008 316.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.009 320.7
GaN (mp-804) <1 0 1> <0 0 1> 0.011 211.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.011 192.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.012 316.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.015 281.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.020 281.3
CdS (mp-672) <0 0 1> <0 0 1> 0.021 246.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.023 281.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.027 320.7
InP (mp-20351) <1 0 0> <0 0 1> 0.028 35.2
AlN (mp-661) <1 0 0> <1 0 1> 0.028 219.4
C (mp-66) <1 0 0> <0 0 1> 0.030 316.5
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.034 73.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.036 175.8
Au (mp-81) <1 0 0> <0 0 1> 0.036 35.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.038 219.4
PbSe (mp-2201) <1 1 0> <1 0 1> 0.038 219.4
GaTe (mp-542812) <1 0 1> <1 0 1> 0.040 292.6
AlN (mp-661) <1 0 1> <1 1 1> 0.041 194.6
CdSe (mp-2691) <1 1 0> <1 0 1> 0.041 219.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.047 90.7
Ag (mp-124) <1 1 0> <1 0 1> 0.050 73.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.056 246.1
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.057 291.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.065 320.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.067 316.5
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.068 292.6
SiC (mp-8062) <1 1 0> <1 0 1> 0.068 219.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.080 175.8
Ag (mp-124) <1 0 0> <0 0 1> 0.080 35.2
Au (mp-81) <1 1 0> <1 0 1> 0.081 73.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.083 70.3
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.090 219.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.091 211.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.092 316.5
Mg (mp-153) <1 0 1> <0 0 1> 0.097 211.0
InAs (mp-20305) <1 1 0> <1 0 1> 0.099 219.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.105 128.3
C (mp-48) <1 0 1> <1 0 0> 0.105 256.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.111 175.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.112 192.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.113 351.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.122 175.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 55 50 -0 0 0
55 81 50 0 0 0
50 50 105 0 0 0
-0 0 0 25 0 0
0 0 0 0 25 -0
0 0 0 0 -0 30
Compliance Tensor Sij (10-12Pa-1)
24.9 -13.6 -5.4 0 0 0
-13.6 24.9 -5.4 0 0 0
-5.4 -5.4 14.7 0 0 0
0 0 0 39.2 0 0
0 0 0 0 39.2 0
0 0 0 0 0 33
Shear Modulus GV
24 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PdPbF4 (mp-20805) 0.0947 0.000 3
NaAuF4 (mp-7388) 0.1261 0.000 3
AgAuF4 (mp-16060) 0.2002 0.000 3
CaPdF4 (mp-8161) 0.1884 0.000 3
LiCuF4 (mp-753541) 0.2155 0.044 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 Sr_sv Pd
Final Energy/Atom
-4.9738 eV
Corrected Energy
-59.6857 eV
-59.6857 eV = -59.6857 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108990
Submitted by
User remarks:
  • High pressure experimental phase
  • Strontium palladium 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)