material

ZnPtF6

ID:

mp-8256

DOI:

10.17188/1307994


Tags: Zinc 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
Unknown
Formation Energy / Atom
-2.050 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
5.88 g/cm3

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

Decomposes To
Stable
Band Gap
2.080 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

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 273.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 273.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 68.3
C (mp-48) <0 0 1> <0 0 1> 0.001 68.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 22.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 68.3
Mg (mp-153) <0 0 1> <0 0 1> 0.003 273.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.003 205.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.004 123.8
Cu (mp-30) <1 1 1> <0 0 1> 0.004 22.8
Au (mp-81) <1 1 1> <0 0 1> 0.008 91.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.010 296.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.010 159.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.010 214.4
Mg (mp-153) <1 0 1> <0 0 1> 0.011 319.0
Au (mp-81) <1 0 0> <0 0 1> 0.012 364.5
Ag (mp-124) <1 0 0> <0 0 1> 0.012 364.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.012 296.2
AlN (mp-661) <0 0 1> <0 0 1> 0.013 159.5
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.013 75.0
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.013 125.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.014 71.5
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.014 123.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 159.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.019 159.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.020 159.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.020 285.9
Ag (mp-124) <1 1 1> <0 0 1> 0.022 91.1
Ni (mp-23) <1 1 1> <0 0 1> 0.024 273.4
BN (mp-984) <0 0 1> <0 0 1> 0.024 205.0
GaN (mp-804) <0 0 1> <0 0 1> 0.033 273.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.035 205.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.035 214.4
Cu (mp-30) <1 0 0> <1 0 1> 0.037 225.1
CdS (mp-672) <1 0 1> <1 0 1> 0.038 225.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.039 341.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.040 68.3
SiC (mp-11714) <1 1 0> <0 0 1> 0.040 273.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.041 285.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.042 296.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.043 273.4
CdSe (mp-2691) <1 1 0> <0 0 1> 0.043 273.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.043 68.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.044 68.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.044 273.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.045 341.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.048 273.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.049 296.2
Ag (mp-124) <1 1 0> <0 0 1> 0.051 364.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.051 341.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 7 34 -17 1 0
7 57 34 17 -1 0
34 34 80 0 0 0
-17 17 0 38 0 -1
1 -1 0 0 38 -17
0 0 0 -1 -17 25
Compliance Tensor Sij (10-12Pa-1)
28.7 -0.3 -11.9 13.1 -0.4 0
-0.3 28.7 -11.9 -13.1 0.4 0
-11.9 -11.9 22.4 0 0 0
13.1 -13.1 0 38.4 0 0.8
-0.4 0.4 0 0 38.4 26.1
0 0 0 0.8 26.1 57.9
Shear Modulus GV
28 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
2.84
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.25 0.03 0.07
0.03 3.23 0.05
0.07 0.05 3.35
Dielectric Tensor εij (total)
5.93 0.12 0.34
0.12 5.84 0.23
0.34 0.23 6.42
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.27
Polycrystalline dielectric constant εpoly
(total)
6.06
Refractive Index n
1.81
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: F Zn Pt
Final Energy/Atom
-4.0310 eV
Corrected Energy
-32.2477 eV
-32.2477 eV = -32.2477 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 37444

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)