material

MgPdF6

ID:

mp-7921

DOI:

10.17188/1307824


Tags: Magnesium hexafluoropalladate(IV)

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
NM
Formation Energy / Atom
-2.433 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
3.94 g/cm3

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

Decomposes To
Stable
Band Gap
1.876 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.1
Au (mp-81) <1 1 1> <0 0 1> 0.000 90.3
Cu (mp-30) <1 1 1> <0 0 1> 0.001 22.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 158.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 158.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 158.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.002 203.3
Mg (mp-153) <0 0 1> <0 0 1> 0.002 271.0
Ag (mp-124) <1 1 1> <0 0 1> 0.002 90.3
BN (mp-984) <0 0 1> <0 0 1> 0.003 203.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.005 139.9
Cu (mp-30) <1 0 0> <1 0 0> 0.005 209.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 271.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 271.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.009 271.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.009 67.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.010 67.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.011 67.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 67.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.015 67.8
C (mp-48) <0 0 1> <0 0 1> 0.016 67.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.017 22.6
Ag (mp-124) <1 0 0> <0 0 1> 0.017 361.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.018 67.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.021 67.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.028 293.6
Au (mp-81) <1 0 0> <0 0 1> 0.028 361.4
Si (mp-149) <1 1 1> <0 0 1> 0.034 158.1
Mg (mp-153) <1 0 1> <0 0 1> 0.035 316.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.036 293.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.036 158.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.040 293.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.041 271.0
AlN (mp-661) <0 0 1> <0 0 1> 0.041 158.1
CdS (mp-672) <0 0 1> <0 0 1> 0.047 203.3
C (mp-66) <1 1 1> <0 0 1> 0.047 22.6
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.049 73.5
C (mp-66) <1 1 0> <0 0 1> 0.050 90.3
Si (mp-149) <1 1 0> <0 0 1> 0.052 338.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.052 338.8
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.052 271.0
InAs (mp-20305) <1 1 0> <0 0 1> 0.052 271.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.053 22.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.055 338.8
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.055 123.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.055 139.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.056 70.0
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.056 121.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.056 242.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.057 90.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 -1 30 -20 1 0
-1 60 30 20 -1 0
30 30 79 0 0 0
-20 20 0 44 0 -1
1 -1 0 0 44 -20
0 0 0 -1 -20 30
Compliance Tensor Sij (10-12Pa-1)
25.5 2.4 -10.6 10.2 -0.7 0
2.4 25.5 -10.6 -10.2 0.7 0
-10.6 -10.6 20.7 0 0 0
10.2 -10.2 0 31.7 0 1.5
-0.7 0.7 0 0 31.7 20.5
0 0 0 1.5 20.5 46.2
Shear Modulus GV
33 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
2.82
Poisson's Ratio
0.17

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.00 0.00 -0.00
0.00 3.00 -0.00
-0.00 -0.00 3.24
Dielectric Tensor εij (total)
5.27 0.00 -0.00
0.00 5.27 -0.00
-0.00 -0.00 6.13
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.08
Polycrystalline dielectric constant εpoly
(total)
5.56
Refractive Index n
1.76
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiBiF6 (mp-27419) 0.0742 0.000 3
NiRhF6 (mp-621721) 0.0280 0.000 3
CoPtF6 (mp-556810) 0.0749 0.000 3
NiRhF6 (mp-554095) 0.0428 0.000 3
ZnRhF6 (mp-15637) 0.0621 0.000 3
Cs2LiAl3F12 (mp-13634) 0.6172 0.000 4
AlH3 (mp-23933) 0.1073 0.009 2
NiF3 (mp-561428) 0.0705 0.000 2
MoF3 (mp-557539) 0.1015 0.000 2
PdF3 (mp-13679) 0.1340 0.000 2
TeO3 (mp-2552) 0.0946 0.020 2
TiNbTl(O2F)2 (mp-677378) 0.7466 0.039 5
TiTlWO5F (mp-690560) 0.7066 0.000 5
CsTiCuOF5 (mp-677489) 0.7487 0.054 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: Mg_pv Pd F
Final Energy/Atom
-4.3675 eV
Corrected Energy
-37.7119 eV
Uncorrected energy = -34.9399 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Corrected energy = -37.7119 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26163
Submitted by
User remarks:
  • Magnesium hexafluoropalladate(IV)

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)