material

CoPtO2

ID:

mp-19210

DOI:

10.17188/1194060


Tags: Platinum cobalt 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
Non-magnetic
Formation Energy / Atom
-1.124 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
0.000 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
R3m [166]
Hall
-R 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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 28.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 268.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.006 28.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.007 91.8
C (mp-48) <0 0 1> <0 0 1> 0.009 21.2
Mg (mp-153) <1 1 1> <0 0 1> 0.011 211.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.011 28.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.019 176.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.021 345.9
Ni (mp-23) <1 1 1> <0 0 1> 0.023 21.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.025 225.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.025 225.9
C (mp-48) <1 0 0> <0 0 1> 0.039 77.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.043 225.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.044 112.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.045 134.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.045 112.9
Ni (mp-23) <1 0 0> <0 0 1> 0.048 134.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.056 289.4
Ge (mp-32) <1 1 0> <0 0 1> 0.067 141.2
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.072 282.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.072 254.1
GaN (mp-804) <1 1 1> <0 0 1> 0.075 211.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.079 105.9
Ag (mp-124) <1 0 0> <0 0 1> 0.081 275.3
Al (mp-134) <1 0 0> <0 0 1> 0.084 112.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.085 141.2
Cu (mp-30) <1 1 1> <0 0 1> 0.085 91.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.086 190.6
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.087 105.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.089 247.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.089 120.0
Te2W (mp-22693) <0 0 1> <0 0 1> 0.096 218.8
Mg (mp-153) <1 0 0> <0 0 1> 0.097 282.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.099 247.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.102 289.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.106 141.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.110 169.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.115 275.3
Au (mp-81) <1 1 1> <0 0 1> 0.117 91.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.122 282.4
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.127 256.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.128 56.5
AlN (mp-661) <1 0 0> <0 0 1> 0.130 141.2
Au (mp-81) <1 0 0> <0 0 1> 0.132 275.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.132 247.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.135 289.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.135 197.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.140 275.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.142 247.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 115 135 0 0 0
115 211 135 -0 0 0
135 135 571 0 0 0
0 -0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
7.1 -3.3 -0.9 0 0 0
-3.3 7.1 -0.9 0 0 0
-0.9 -0.9 2.2 0 0 0
0 0 0 24.4 0 0
0 0 0 0 24.4 -0.1
0 0 0 0 -0.1 20.8
Shear Modulus GV
67 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
1.76
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Pt O Co
Final Energy/Atom
-6.0631 eV
Corrected Energy
-27.5311 eV
-27.5311 eV = -24.2525 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31916

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)