material

Rb2PtF6

ID:

mp-8192

DOI:

10.17188/1307955


Tags: High pressure experimental phase Rubidium hexafluoroplatinate

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
-2.459 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
5.01 g/cm3

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

Decomposes To
Stable
Band Gap
2.643 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 289.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 224.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.001 289.0
Ni (mp-23) <1 1 0> <1 1 0> 0.001 52.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 224.8
C (mp-48) <0 0 1> <1 0 0> 0.003 211.1
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.003 308.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.007 301.6
Al (mp-134) <1 1 0> <1 1 0> 0.007 208.9
CdS (mp-672) <0 0 1> <0 0 1> 0.009 289.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.010 301.6
Al (mp-134) <1 1 1> <1 1 0> 0.013 313.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.014 301.6
Ge (mp-32) <1 0 0> <1 0 0> 0.016 331.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.016 331.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.017 208.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.017 156.7
Ni (mp-23) <1 1 1> <1 0 0> 0.018 211.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.018 331.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.019 96.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.021 261.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.021 224.8
LiF (mp-1138) <1 1 1> <1 1 0> 0.024 313.4
Mg (mp-153) <0 0 1> <1 0 0> 0.025 211.1
BN (mp-984) <1 1 0> <1 0 0> 0.026 271.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.027 261.2
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.027 211.1
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.028 183.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.028 211.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.028 211.1
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.029 183.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.032 128.4
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.032 306.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.032 208.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.033 241.3
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.034 183.9
InP (mp-20351) <1 1 1> <1 0 1> 0.035 308.4
BN (mp-984) <0 0 1> <1 0 0> 0.036 150.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.036 60.3
SiC (mp-11714) <1 0 1> <1 1 0> 0.037 261.2
Mg (mp-153) <1 0 0> <1 0 0> 0.038 180.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.042 224.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.042 331.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.042 301.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.043 211.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.044 180.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.045 224.8
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.046 183.9
Te2W (mp-22693) <1 1 0> <1 0 1> 0.047 220.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.049 224.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 16 12 -4 -0 0
16 44 12 4 0 0
12 12 29 0 0 0
-4 4 0 7 0 0
-0 0 0 0 7 -4
0 0 0 0 -4 14
Compliance Tensor Sij (10-12Pa-1)
31.5 -11.3 -8.5 22.2 0 0
-11.3 31.5 -8.5 -22.2 0 0
-8.5 -8.5 41.2 0 0 0
22.2 -22.2 0 163 0 0
0 0 0 0 163 44.5
0 0 0 0 44.5 85.6
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
1.30
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SF6 (mp-975) 0.6142 0.002 2
MoF6 (mp-648545) 0.5246 0.000 2
SF6 (mp-642824) 0.7272 0.007 2
WCl6 (mp-23178) 0.7425 0.000 2
K2IrF6 (mp-11174) 0.1972 0.000 3
K2PdF6 (mp-7979) 0.1769 0.000 3
Rb2IrF6 (mp-554337) 0.1493 0.000 3
K2PtF6 (mp-3821) 0.2268 0.000 3
K2RhF6 (mp-8018) 0.1202 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: F Rb_sv Pt
Final Energy/Atom
-4.2944 eV
Corrected Energy
-38.6496 eV
-38.6496 eV = -38.6496 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35108
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium hexafluoroplatinate

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)