material

PtF6

ID:

mp-505319

DOI:

10.17188/1262478


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
-0.006 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
-1.477 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
4.83 g/cm3

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

Decomposes To
Stable
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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]
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 310.6
Si (mp-149) <1 1 1> <0 0 1> 0.000 310.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.000 285.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.000 252.1
C (mp-66) <1 1 1> <0 0 1> 0.000 44.4
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.000 285.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 44.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 133.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 88.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 133.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 133.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 133.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.002 310.6
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.002 194.1
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.002 65.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.003 355.0
AlN (mp-661) <1 1 1> <0 1 0> 0.003 339.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.003 310.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.003 133.1
BN (mp-984) <0 0 1> <0 1 1> 0.003 65.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.003 133.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.003 310.6
BN (mp-984) <1 0 1> <0 1 0> 0.003 242.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.003 133.1
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.004 194.1
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.004 194.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.004 310.6
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.004 339.7
GaN (mp-804) <1 0 1> <0 1 0> 0.005 339.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.006 285.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.007 310.6
Ge (mp-32) <1 1 0> <0 1 1> 0.007 328.8
LiF (mp-1138) <1 1 0> <0 1 1> 0.007 328.8
AlN (mp-661) <0 0 1> <0 0 1> 0.008 266.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.008 168.1
Ag (mp-124) <1 1 1> <0 0 1> 0.008 88.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.008 355.0
GaAs (mp-2534) <1 1 0> <0 1 1> 0.009 328.8
AlN (mp-661) <1 0 1> <0 1 0> 0.009 339.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.009 310.6
Si (mp-149) <1 1 0> <0 1 0> 0.009 339.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.009 310.6
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.009 339.7
GaN (mp-804) <1 0 0> <0 0 1> 0.009 355.0
KCl (mp-23193) <1 0 0> <0 1 1> 0.009 328.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.010 310.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.010 339.7
Al (mp-134) <1 0 0> <1 1 1> 0.010 213.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.010 95.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.010 168.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
10 5 6 0 0 0
5 11 6 0 0 0
6 6 15 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
148.2 -48.3 -44 0 0 0
-48.3 138.4 -36 0 0 0
-44 -36 101.7 0 0 0
0 0 0 532.6 0 0
0 0 0 0 454.5 0
0 0 0 0 0 464.4
Shear Modulus GV
2 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
OsOF5 (mp-504576) 0.3624 0.000 3
Ru(OF3)2 (mp-505242) 0.6120 0.000 3
AsIF12 (mp-555340) 0.4700 0.000 3
OsOF5 (mp-555514) 0.3584 0.002 3
Au(OF3)2 (mp-1079378) 0.4834 0.013 3
SbSNF6 (mp-683956) 0.7034 0.096 4
Na2Hf(HO)6 (mp-643896) 0.7456 0.018 4
AsS(IF3)2 (mp-557628) 0.6592 0.000 4
WF6 (mp-555003) 0.1178 0.000 2
MoF6 (mp-557259) 0.1191 0.000 2
IrF6 (mp-560553) 0.0841 0.000 2
UF6 (mp-2275) 0.0749 0.000 2
OsF6 (mp-22626) 0.1098 0.000 2
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: Pt F
Final Energy/Atom
-3.5604 eV
Corrected Energy
-99.6903 eV
-99.6903 eV = -99.6903 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81856
Submitted by
User remarks:
  • High pressure experimental phase
  • Platinum(VI) fluoride - LT

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)