material

PtO2

ID:

mp-617

DOI:

10.17188/1277905


Tags: Platinum(IV) oxide - alpha Platinum(IV) oxide Platinum(IV) oxide - alpha, thin film

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
-0.935 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.006 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
9.20 g/cm3

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

Decomposes To
PtO2
Band Gap
1.599 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 ↑ ↓

  • 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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 268.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 179.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.001 224.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 194.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.001 299.2
BN (mp-984) <0 0 1> <1 1 0> 0.001 103.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 112.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 164.7
Al (mp-134) <1 0 0> <1 0 0> 0.004 194.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 112.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 60.7
Al (mp-134) <1 1 1> <0 0 1> 0.006 112.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.006 194.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.007 268.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.008 190.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.009 129.6
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.011 54.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.012 164.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.012 89.8
WS2 (mp-224) <1 0 1> <1 0 1> 0.013 138.3
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.015 51.8
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.017 284.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.019 310.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.020 268.8
Te2W (mp-22693) <1 0 0> <1 0 0> 0.021 299.2
Si (mp-149) <1 1 0> <1 1 0> 0.023 129.6
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.023 121.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.025 129.6
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.030 138.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.031 129.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.031 129.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.034 224.4
C (mp-66) <1 1 0> <1 1 0> 0.037 181.4
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.038 224.4
GaP (mp-2490) <1 0 0> <1 0 1> 0.039 121.0
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.040 129.6
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.047 54.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.047 138.7
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.047 138.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.048 112.7
Mg (mp-153) <1 0 1> <1 0 0> 0.050 74.8
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.050 269.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.053 224.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.054 129.6
Mg (mp-153) <1 1 0> <0 0 1> 0.056 86.7
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.060 54.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.061 182.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.064 254.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.065 119.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.065 194.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
293 74 7 -2 0 -0
74 293 7 2 -0 -0
7 7 11 0 0 -0
-2 2 0 4 -0 -0
0 -0 0 -0 4 -2
-0 -0 -0 -0 -2 110
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -1.7 2 0 0
-0.9 3.7 -1.7 -2 0 0
-1.7 -1.7 95.4 0 0 0
2 -2 0 284 0 0
0 0 0 0 284 4.1
0 0 0 0 4.1 9.2
Shear Modulus GV
57 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
43.35
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.75 0.00 -0.00
0.00 9.75 0.00
-0.00 0.00 2.83
Dielectric Tensor εij (total)
12.49 0.00 -0.00
0.00 12.50 0.00
-0.00 0.00 2.89
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.44
Polycrystalline dielectric constant εpoly
(total)
9.29
Refractive Index n
2.73
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: O Pt
Final Energy/Atom
-5.7755 eV
Corrected Energy
-18.7310 eV
-18.7310 eV = -17.3264 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164289
  • 24922
  • 76431

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)