mp-19128: CoO (hexagonal, P6

material

CoO

ID:

mp-19128

DOI:

10.17188/1193951

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Cobalt oxide

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering AFM
Formation Energy / Atom -1.410 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 5.10 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To CoO
Band Gap 0.707 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 mm2
Crystal System hexagonal

Electronic Structure

Topological data for ICSD ID 43458 from Topological Materials Database

Topological Classification

SM*

Subclassification

ESFD^†

Crossing Type

Point

* Semimetal

^† Enforced Semimetal with Fermi point 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:

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:

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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]
BaTiO₃ (mp-5986)	<1 1 0>	<1 1 0>	0.001	119.4
C (mp-48)	<0 0 1>	<0 0 1>	0.001	37.0
Ag (mp-124)	<1 1 1>	<0 0 1>	0.001	120.1
ZrO₂ (mp-2858)	<1 0 1>	<1 0 0>	0.002	86.2
Au (mp-81)	<1 1 1>	<0 0 1>	0.008	120.1
CdWO₄ (mp-19387)	<0 1 0>	<0 0 1>	0.010	212.5
GaSb (mp-1156)	<1 1 0>	<1 0 1>	0.012	273.7
PbSe (mp-2201)	<1 1 0>	<1 0 1>	0.013	273.7
WS₂ (mp-224)	<1 1 0>	<1 1 1>	0.015	156.2
PbS (mp-21276)	<1 0 0>	<1 0 1>	0.015	215.1
CdSe (mp-2691)	<1 1 0>	<1 0 1>	0.016	273.7
AlN (mp-661)	<0 0 1>	<0 0 1>	0.020	110.9
ZrO₂ (mp-2858)	<1 0 0>	<1 0 0>	0.021	86.2
NdGaO₃ (mp-3196)	<0 0 1>	<0 0 1>	0.022	92.4
Te₂W (mp-22693)	<1 1 0>	<1 0 0>	0.025	224.0
Te₂Mo (mp-602)	<1 1 0>	<1 0 0>	0.027	189.6
SiC (mp-11714)	<1 1 1>	<1 0 0>	0.027	275.7
LiAlO₂ (mp-3427)	<1 1 1>	<0 0 1>	0.030	323.3
LiAlO₂ (mp-3427)	<1 0 1>	<1 0 0>	0.036	86.2
ZrO₂ (mp-2858)	<1 0 -1>	<1 1 0>	0.041	179.1
ZrO₂ (mp-2858)	<0 0 1>	<1 0 0>	0.042	137.9
AlN (mp-661)	<1 0 1>	<1 1 1>	0.042	125.0
LiAlO₂ (mp-3427)	<0 0 1>	<1 0 0>	0.046	137.9
C (mp-48)	<1 1 1>	<1 0 1>	0.049	234.6
SiC (mp-11714)	<1 0 0>	<1 0 0>	0.050	189.6
TiO₂ (mp-390)	<1 0 0>	<1 0 0>	0.051	258.5
SiC (mp-7631)	<1 0 0>	<1 0 0>	0.053	189.6
SiC (mp-8062)	<1 1 0>	<1 0 1>	0.054	136.9
InP (mp-20351)	<1 0 0>	<1 0 1>	0.054	215.1
Ga₂O₃ (mp-886)	<1 0 -1>	<1 0 0>	0.056	155.1
CdWO₄ (mp-19387)	<1 0 1>	<1 0 1>	0.057	176.0
InSb (mp-20012)	<1 1 1>	<0 0 1>	0.057	230.9
MgF₂ (mp-1249)	<1 1 1>	<1 0 0>	0.059	120.6
LiNbO₃ (mp-3731)	<1 0 1>	<1 0 0>	0.060	155.1
Te₂Mo (mp-602)	<1 1 1>	<1 0 0>	0.060	189.6
TiO₂ (mp-390)	<1 0 1>	<1 1 0>	0.061	119.4
KCl (mp-23193)	<1 1 1>	<0 0 1>	0.063	286.4
LaF₃ (mp-905)	<1 0 0>	<0 0 1>	0.064	323.3
Ni (mp-23)	<1 1 1>	<0 0 1>	0.070	64.7
InAs (mp-20305)	<1 0 0>	<1 0 0>	0.072	189.6
CdTe (mp-406)	<1 1 1>	<0 0 1>	0.072	230.9
C (mp-66)	<1 0 0>	<1 0 1>	0.074	215.1
LiNbO₃ (mp-3731)	<1 0 0>	<1 1 0>	0.076	149.2
AlN (mp-661)	<1 0 0>	<1 0 0>	0.080	155.1
ZnTe (mp-2176)	<1 0 0>	<1 0 0>	0.082	189.6
LiTaO₃ (mp-3666)	<0 0 1>	<1 0 0>	0.082	189.6
ZnTe (mp-2176)	<1 1 0>	<1 0 1>	0.085	273.7
SiO₂ (mp-6930)	<0 0 1>	<0 0 1>	0.088	64.7
ZnO (mp-2133)	<1 0 0>	<1 0 0>	0.089	17.2
ZnO (mp-2133)	<1 1 0>	<1 1 0>	0.089	29.8

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
183	116	98	0	0	0
116	183	98	0	0	0
98	98	178	0	0	0
0	0	0	29	0	0
0	0	0	0	29	0
0	0	0	0	0	33

Compliance Tensor Sij (10^-12Pa^-1)
10.1	-4.8	-2.9	0	0	0
-4.8	10.1	-2.9	0	0	0
-2.9	-2.9	8.8	0	0	0
0	0	0	34.6	0	0
0	0	0	0	34.6	0
0	0	0	0	0	29.9

Shear Modulus G_V 34 GPa	Bulk Modulus K_V 130 GPa
Shear Modulus G_R 33 GPa	Bulk Modulus K_R 130 GPa
Shear Modulus G_VRH 33 GPa	Bulk Modulus K_VRH 130 GPa
Elastic Anisotropy 0.12	Poisson's Ratio 0.38

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	-0.24134
0.00000	0.00000	0.00000	-0.24134	0.00000
-0.15156	-0.15156	0.82715	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

0.85447 C/m²

Crystallographic Direction v_max
0.00000
-0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
5.46	0.00	0.00
0.00	5.46	0.00
0.00	0.00	5.43

Dielectric Tensor ε_ij (total)
9.74	0.00	0.00
0.00	9.74	-0.00
0.00	-0.00	8.70

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

5.45

Polycrystalline dielectric constant ε_poly
(total)

9.40

Refractive Index n

2.33

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
BeSiN₂ (mp-7913)	0.1677	0.000	3
MnZn₄O₅ (mp-774024)	0.1828	0.008	3
MgSnN₂ (mp-1029791)	0.0797	0.000	3
ZnSnN₂ (mp-1029469)	0.1596	0.000	3
Zn₂SbN₃ (mp-1029334)	0.1802	0.004	3
Li₄Fe₃CoO₈ (mp-771610)	0.2794	0.067	4
LiCo₇O₇F (mp-764039)	0.2117	0.061	4
LiCo₅O₅F (mp-764225)	0.2417	0.069	4
Li₂ZnSnS₄ (mp-555186)	0.2421	0.000	4
ZnGaNO (mp-558481)	0.2715	0.058	4
CuH (mp-24093)	0.0701	0.062	2
CoO (mp-561373)	0.0038	0.000	2
AlN (mp-661)	0.0345	0.000	2
TbSe (mp-10645)	0.0708	0.525	2
AgH (mp-1096804)	0.0707	0.134	2
Ge (mp-1007760)	0.2069	0.121	1
Si (mp-165)	0.2134	0.011	1
C (mp-611426)	0.3610	0.146	1
C (mp-47)	0.2196	0.162	1
Ge (mp-1091415)	0.3638	0.008	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/chem.201303814

The N-doped CoO (N-CoO) films were prepared by electrolysis of an N2-saturated 0.05M solution of CoCl2 in acetonitrile at 1.0V (vs. Ag/AgCl), which produced a black film on the cathodic ITO surface [...]

10.1006/jcat.2001.3488

CoOMoO3/MgO and NiOMoO3/MgO catalysts were prepared from MoO3/MgO by impregnation with methanol solutions of Co nitrate and Ni nitrate, respectively, followed by calcination at 350C. The texture of [...]

Explore more synthesis descriptions for materials of composition CoO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA+U	Energy Cutoff 520 eV
# of K-points None	U Values Co: 3.32 eV
Pseudopotentials VASP PAW: Co O	Final Energy/Atom -6.1496 eV
Corrected Energy -59.5020 eV How do we arrive at this value? -59.5020 eV = -49.1969 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

43458

Submitted by

Materials Project

User remarks:

Cobalt oxide

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)

material

CoO

ID:

mp-19128

DOI:

10.17188/1193951

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Crossing Type

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)