material

PtO2

ID:

mp-1285

DOI:

10.17188/1189224


Tags: Platinum(IV) oxide - beta Platinum oxide (1/2)

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
-0.941 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
11.25 g/cm3

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

Decomposes To
Stable
Band Gap
0.642 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
Pnnm [58]
Hall
-P 2 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]
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.023 144.8
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.024 232.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.032 189.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.033 87.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.035 58.2
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.039 126.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.057 229.9
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.062 127.7
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.062 76.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.064 116.3
SiC (mp-11714) <1 1 0> <1 1 1> 0.065 324.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.067 159.9
Mg (mp-153) <0 0 1> <1 1 1> 0.068 88.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.070 145.4
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.078 204.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.082 305.3
WS2 (mp-224) <1 0 1> <0 1 1> 0.085 186.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.089 105.0
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.091 204.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.092 189.0
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.098 252.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.101 189.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.119 189.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.127 43.6
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.129 126.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.130 126.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.133 43.6
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.134 218.1
Te2W (mp-22693) <1 1 1> <1 0 1> 0.136 229.9
CdS (mp-672) <1 1 1> <0 1 1> 0.141 103.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.145 43.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.147 147.4
GaN (mp-804) <1 1 1> <1 1 0> 0.147 153.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.158 147.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.164 153.3
C (mp-66) <1 1 1> <0 0 1> 0.164 290.8
LiF (mp-1138) <1 0 0> <0 1 1> 0.166 82.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.168 276.2
BN (mp-984) <1 1 1> <0 1 1> 0.173 268.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.173 305.3
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.174 127.7
Te2W (mp-22693) <0 0 1> <1 0 1> 0.178 153.3
Mg (mp-153) <1 0 0> <0 1 1> 0.187 82.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.187 290.8
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.191 332.1
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.200 206.9
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.201 232.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.207 218.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.209 43.6
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.215 103.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
240 182 137 0 0 0
182 271 141 0 0 0
137 141 412 0 0 0
0 0 0 69 0 0
0 0 0 0 102 0
0 0 0 0 0 166
Compliance Tensor Sij (10-12Pa-1)
8.9 -5.4 -1.1 0 0 0
-5.4 7.7 -0.9 0 0 0
-1.1 -0.9 3.1 0 0 0
0 0 0 14.4 0 0
0 0 0 0 9.8 0
0 0 0 0 0 6
Shear Modulus GV
98 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
1.55
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
21.45 0.00 -0.00
-0.00 20.26 0.00
-0.00 0.00 22.30
Dielectric Tensor εij (total)
22.51 0.00 -0.00
-0.00 21.38 0.01
-0.00 0.01 23.42
Polycrystalline dielectric constant εpoly
(electronic contribution)
21.34
Polycrystalline dielectric constant εpoly
(total)
22.44
Refractive Index n
4.62
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: O Pt
Final Energy/Atom
-5.7813 eV
Corrected Energy
-37.4971 eV
-37.4971 eV = -34.6879 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647320
  • 30443
  • 202407
  • 4415

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)