material

PtO
ID:

mp-7947
DOI:

10.17188/1307855

Tags: Platinum oxide

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
NM
Formation Energy / Atom
-0.584 eV

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

Energy Above Hull / Atom
0.139 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
13.11 g/cm3

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

Decomposes To
Pt3O4 + Pt
Band Gap
0.000 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
P42/mmc [131]
Hall
-P 4c 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 26599 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.001 129.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.009 179.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.015 159.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.024 118.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.034 289.3
Cu (mp-30) <1 1 1> <0 0 1> 0.043 159.6
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.044 139.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.060 89.8
CdS (mp-672) <1 1 1> <1 1 0> 0.061 311.2
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.061 285.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.064 67.7
TiO2 (mp-390) <1 1 1> <1 1 0> 0.064 215.4
AlN (mp-661) <1 0 0> <1 0 1> 0.066 78.6
Cu (mp-30) <1 1 0> <1 1 1> 0.068 129.7
WS2 (mp-224) <1 1 1> <1 0 0> 0.068 237.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 1> 0.069 157.2
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.073 253.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.074 229.5
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.078 39.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.085 129.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.090 233.4
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.090 129.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.095 50.8
WS2 (mp-224) <1 0 0> <0 0 1> 0.096 89.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.101 69.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.101 69.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.103 169.3
AlN (mp-661) <1 1 0> <1 0 0> 0.106 135.4
AlN (mp-661) <0 0 1> <1 0 0> 0.107 16.9
CdS (mp-672) <1 0 0> <1 1 0> 0.108 143.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.111 309.3
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.112 207.5
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.115 207.5
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.120 285.3
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.121 137.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.122 71.8
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.122 285.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.123 321.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.125 149.7
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.128 311.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.131 220.0
LiF (mp-1138) <1 1 0> <1 1 1> 0.131 233.4
Ni (mp-23) <1 0 0> <0 0 1> 0.132 49.9
LaF3 (mp-905) <1 1 0> <1 0 1> 0.135 275.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.136 135.4
Ge (mp-32) <1 1 0> <1 1 1> 0.136 285.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.144 84.6
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.146 196.5
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.147 152.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.170 199.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
237 126 170 0 0 0
126 237 170 0 0 0
170 170 321 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.8 -2.9 0 0 0
-1.8 7.2 -2.9 0 0 0
-2.9 -2.9 6.2 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 43.5
Shear Modulus GV
41 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
186 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuPtO2 (mp-997098) 0.1944 0.005 3
CuPdO2 (mp-997012) 0.2274 0.000 3
LiAgO2 (mp-996988) 0.2478 0.046 3
LiAuO2 (mp-996959) 0.2289 0.000 3
CuPtO2 (mp-996954) 0.2454 0.024 3
Cu2SiNiS4 (mp-1078922) 0.4466 0.285 4
CrO (mp-780820) 0.2222 0.005 2
PtS (mp-288) 0.1126 0.000 2
FeO (mp-776678) 0.2315 0.087 2
PdO (mp-1336) 0.1899 0.000 2
CuO (mp-1692) 0.1651 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pt O
Final Energy/Atom
-5.7504 eV
Corrected Energy
-24.3754 eV
Uncorrected energy = -23.0014 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Corrected energy = -24.3754 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 164290
  • 26599
Submitted by
User remarks:
  • Platinum oxide - thin film

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)