material

CoAuO2
ID:

mp-997161
DOI:

10.17188/1317201

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
-0.990 eV

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

Energy Above Hull / Atom
0.001 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
10.53 g/cm3

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

Decomposes To
CoAuO2
Band Gap
0.574 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
We have not yet calculated a detailed bandstructure for this material

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%)

X-Ray Absorption Spectra

FEFF XANES

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 96.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 229.1
AlN (mp-661) <0 0 1> <0 0 1> 96.1
AlN (mp-661) <1 0 0> <1 1 0> 93.3
AlN (mp-661) <1 0 1> <0 0 1> 162.6
AlN (mp-661) <1 1 0> <1 1 0> 186.6
AlN (mp-661) <1 1 1> <0 0 1> 251.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 347.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 206.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 51.7
GaAs (mp-2534) <1 0 0> <0 0 1> 236.5
GaAs (mp-2534) <1 1 0> <0 0 1> 236.5
GaAs (mp-2534) <1 1 1> <0 0 1> 229.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 199.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 279.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 66.5
GaN (mp-804) <0 0 1> <0 0 1> 66.5
GaN (mp-804) <1 0 0> <0 0 1> 258.6
GaN (mp-804) <1 0 1> <0 0 1> 310.4
GaN (mp-804) <1 1 1> <0 0 1> 221.7
GaN (mp-804) <1 1 0> <0 0 1> 273.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 192.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 325.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 22.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 236.5
KCl (mp-23193) <1 0 0> <0 0 1> 295.6
KCl (mp-23193) <1 1 1> <0 0 1> 206.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 347.3
DyScO3 (mp-31120) <1 1 1> <1 0 1> 271.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 214.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 236.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 310.4
InAs (mp-20305) <1 1 1> <0 0 1> 66.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 236.5
InAs (mp-20305) <1 0 0> <0 0 1> 317.8
InAs (mp-20305) <1 1 0> <0 0 1> 266.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 236.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 229.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 118.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 118.2
CdS (mp-672) <1 0 1> <0 0 1> 155.2
CdS (mp-672) <1 1 0> <0 0 1> 354.7
CdS (mp-672) <1 1 1> <0 0 1> 303.0
LiF (mp-1138) <1 1 0> <0 0 1> 118.2
LiF (mp-1138) <1 1 1> <0 0 1> 29.6
CdS (mp-672) <0 0 1> <0 0 1> 140.4
CdS (mp-672) <1 0 0> <0 0 1> 170.0
LiF (mp-1138) <1 0 0> <0 0 1> 118.2
Te2W (mp-22693) <0 0 1> <0 0 1> 229.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaAuO2 (mp-11021) 0.0697 0.007 3
AlAuO2 (mp-16613) 0.0444 0.012 3
CoAuO2 (mp-997158) 0.0033 0.000 3
AlAgO2 (mp-9631) 0.0278 0.000 3
CoAgO2 (mp-19178) 0.0566 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
72
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co Au O
Final Energy/Atom
-5.2342 eV
Corrected Energy
-24.2154 eV
-24.2154 eV = -20.9368 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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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)