material

PtF4

ID:

mp-8943

DOI:

10.17188/1312851


Tags: Platinum(IV) 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
Unknown
Formation Energy / Atom
-1.586 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
6.56 g/cm3

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

Decomposes To
Stable
Band Gap
1.381 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
Fdd2 [43]
Hall
F 2 2d
Point Group
mm2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.008 231.6
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.008 243.1
TiO2 (mp-390) <0 0 1> <1 0 1> 0.012 215.8
Au (mp-81) <1 1 1> <0 1 1> 0.021 243.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.022 340.1
AlN (mp-661) <1 0 1> <1 0 1> 0.025 107.9
Ag (mp-124) <1 1 1> <0 1 1> 0.029 243.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.030 340.1
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.037 107.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.039 226.8
Ag (mp-124) <1 0 0> <0 1 0> 0.041 173.7
C (mp-66) <1 0 0> <0 0 1> 0.042 283.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.043 283.4
C (mp-48) <0 0 1> <0 0 1> 0.047 170.1
CdS (mp-672) <1 0 1> <0 1 0> 0.052 289.5
Au (mp-81) <1 0 0> <0 1 0> 0.056 173.7
SiC (mp-7631) <1 0 0> <0 1 0> 0.058 231.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.059 275.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.067 340.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.070 283.4
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.077 244.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.078 91.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.080 283.4
C (mp-48) <1 1 0> <0 1 0> 0.080 231.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.086 183.6
AlN (mp-661) <1 0 0> <0 1 0> 0.089 231.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.097 283.4
GaN (mp-804) <0 0 1> <1 0 1> 0.099 107.9
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.102 283.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.104 108.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.108 108.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.110 275.4
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.112 107.9
Cu (mp-30) <1 0 0> <0 0 1> 0.117 283.4
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.117 107.9
CdS (mp-672) <0 0 1> <0 1 1> 0.117 243.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.123 108.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.125 340.1
Ag (mp-124) <1 1 0> <0 0 1> 0.136 170.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.136 243.1
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.139 243.1
Ni (mp-23) <1 1 0> <0 1 0> 0.146 173.7
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.147 173.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.152 283.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.160 275.4
Fe2O3 (mp-24972) <1 1 0> <0 1 1> 0.168 243.1
BN (mp-984) <0 0 1> <0 0 1> 0.170 283.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.173 183.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.173 183.6
Au (mp-81) <1 1 0> <0 0 1> 0.175 170.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 50 26 0 0 0
50 83 31 0 0 0
26 31 33 0 0 0
0 0 0 19 0 0
0 0 0 0 16 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
24.5 -11.5 -9 0 0 0
-11.5 23.7 -12.7 0 0 0
-9 -12.7 49.2 0 0 0
0 0 0 52.4 0 0
0 0 0 0 63.1 0
0 0 0 0 0 26
Shear Modulus GV
20 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
1.77
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.08850 0.00000
0.00000 0.00000 0.00000 0.08699 0.00000 0.00000
0.44571 0.43608 0.39041 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.39041 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.81 -0.53 0.37
-0.53 4.08 0.71
0.37 0.71 4.67
Dielectric Tensor εij (total)
5.56 -0.65 0.47
-0.65 4.68 0.88
0.47 0.88 5.42
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.52
Polycrystalline dielectric constant εpoly
(total)
5.22
Refractive Index n
2.13
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: F Pt
Final Energy/Atom
-3.9329 eV
Corrected Energy
-39.3293 eV
-39.3293 eV = -39.3293 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 71579

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)