material

PtO2

ID:

mp-7868

DOI:

10.17188/1307758


Tags: Platinum(IV) oxide - alpha

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
9.22 g/cm3

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

Decomposes To
PtO2
Band Gap
1.525 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 268.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.000 298.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 238.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 179.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 112.7
BN (mp-984) <0 0 1> <1 1 0> 0.002 103.4
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.002 217.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 164.7
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
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.006 155.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.007 268.8
Si (mp-149) <1 0 0> <1 1 0> 0.011 206.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.012 164.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.012 155.1
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.012 206.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.012 89.6
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.013 217.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.014 298.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.014 51.7
ZnO (mp-2133) <1 1 0> <1 1 1> 0.017 209.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.020 268.8
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.021 262.2
Si (mp-149) <1 1 0> <1 1 0> 0.024 206.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.025 206.8
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.028 217.6
C (mp-48) <1 0 0> <1 1 0> 0.032 155.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.034 155.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.036 338.1
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.038 258.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.046 138.7
GaP (mp-2490) <1 0 0> <1 1 0> 0.048 155.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.048 112.7
Mg (mp-153) <1 0 1> <1 0 1> 0.053 93.3
Mg (mp-153) <1 1 0> <0 0 1> 0.056 86.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.062 182.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.063 119.4
Mg (mp-153) <1 0 0> <1 0 0> 0.065 119.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.065 51.7
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.066 262.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.068 155.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.072 298.6
InP (mp-20351) <1 0 0> <1 0 0> 0.075 179.1
CdS (mp-672) <0 0 1> <0 0 1> 0.078 60.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.084 155.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.085 328.4
Ni (mp-23) <1 0 0> <1 0 0> 0.086 149.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.090 89.6
WS2 (mp-224) <1 1 0> <1 1 0> 0.090 155.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 75 4 0 0 0
75 291 4 0 0 0
4 4 8 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -1.6 0 0 0
-0.9 3.7 -1.6 0 0 0
-1.6 -1.6 129.5 0 0 0
0 0 0 355.4 0 0
0 0 0 0 355.4 0
0 0 0 0 0 9.3
Shear Modulus GV
56 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
56.00
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.02615 0.00000
0.00000 0.00000 0.00000 0.02615 0.00000 0.00000
0.00360 0.00360 -0.01397 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.01397 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.73 -0.00 -0.00
-0.00 9.73 -0.00
-0.00 -0.00 2.84
Dielectric Tensor εij (total)
12.47 -0.00 -0.00
-0.00 12.48 -0.00
-0.00 -0.00 2.93
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
42
U Values
--
Pseudopotentials
VASP PAW: O Pt
Final Energy/Atom
-5.7757 eV
Corrected Energy
-37.4636 eV
-37.4636 eV = -34.6545 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24923

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)