material

PtF6

ID:

mp-505319

DOI:

10.17188/1262478


Tags: Platinum(VI) fluoride - LT

Material Details

Final Magnetic Moment
8.066 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.475 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Pt F
Final Energy/Atom
-3.5575 eV
Corrected Energy
-99.6111 eV
-99.6111 eV = -99.6111 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81856

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)