mp-24864: CoO (cubic, F-43m, 216)

material

CoO

ID:

mp-24864

DOI:

10.17188/1200278

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

Tags: High pressure experimental phase Cobalt oxide

Material Details

Final Magnetic Moment 3.000 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 Non-magnetic
Formation Energy / Atom -1.330 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 5.01 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.967 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 F43m [216]
Hall F 4 2 3
Point Group 43m
Crystal System cubic

We have not yet calculated a detailed bandstructure for this material

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.

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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]
Al₂O₃ (mp-1143)	<0 0 1>	<1 1 1>	0.000	259.9
CdSe (mp-2691)	<1 0 0>	<1 0 0>	0.000	193.0
Cu (mp-30)	<1 1 0>	<1 1 0>	0.002	333.5
GaSb (mp-1156)	<1 0 0>	<1 0 0>	0.003	193.0
TiO₂ (mp-2657)	<1 0 1>	<1 0 0>	0.008	128.6
BaF₂ (mp-1029)	<1 1 0>	<1 1 0>	0.011	333.5
PbSe (mp-2201)	<1 0 0>	<1 0 0>	0.012	193.0
Ni (mp-23)	<1 1 1>	<1 1 1>	0.012	148.5
TePb (mp-19717)	<1 0 0>	<1 0 0>	0.016	42.9
TePb (mp-19717)	<1 1 0>	<1 1 0>	0.017	60.6
SiC (mp-8062)	<1 0 0>	<1 0 0>	0.022	171.5
C (mp-48)	<0 0 1>	<1 1 1>	0.022	37.1
BN (mp-984)	<0 0 1>	<1 1 1>	0.023	148.5
SiC (mp-8062)	<1 1 0>	<1 1 0>	0.024	242.6
SiC (mp-7631)	<1 1 0>	<1 1 0>	0.026	242.6
NaCl (mp-22862)	<1 1 0>	<1 1 0>	0.031	91.0
ZnO (mp-2133)	<1 0 1>	<1 0 0>	0.034	235.8
Au (mp-81)	<1 1 0>	<1 1 0>	0.036	272.9
ZnTe (mp-2176)	<1 0 0>	<1 0 0>	0.040	193.0
C (mp-48)	<1 0 1>	<1 0 0>	0.043	321.6
Ag (mp-124)	<1 0 0>	<1 0 0>	0.044	85.8
TiO₂ (mp-2657)	<0 0 1>	<1 0 0>	0.045	21.4
YAlO₃ (mp-3792)	<0 1 1>	<1 1 0>	0.045	242.6
TiO₂ (mp-390)	<1 0 0>	<1 1 0>	0.047	333.5
ZnO (mp-2133)	<0 0 1>	<1 1 1>	0.049	37.1
InAs (mp-20305)	<1 0 0>	<1 0 0>	0.050	193.0
TiO₂ (mp-2657)	<1 1 1>	<1 1 1>	0.052	259.9
NdGaO₃ (mp-3196)	<0 0 1>	<1 1 1>	0.054	185.7
Ge(Bi₃O₅)₄ (mp-23352)	<1 0 0>	<1 0 0>	0.058	107.2
KTaO₃ (mp-3614)	<1 1 0>	<1 1 0>	0.062	91.0
KTaO₃ (mp-3614)	<1 1 1>	<1 1 1>	0.063	111.4
AlN (mp-661)	<0 0 1>	<1 1 1>	0.067	111.4
WSe₂ (mp-1821)	<1 1 1>	<1 1 1>	0.068	259.9
SiC (mp-7631)	<1 1 1>	<1 1 0>	0.088	242.6
LiNbO₃ (mp-3731)	<1 1 0>	<1 0 0>	0.089	128.6
Ag (mp-124)	<1 1 0>	<1 1 0>	0.097	272.9
KCl (mp-23193)	<1 1 1>	<1 0 0>	0.099	214.4
PbSe (mp-2201)	<1 1 0>	<1 1 0>	0.103	333.5
Au (mp-81)	<1 0 0>	<1 0 0>	0.108	85.8
SiC (mp-7631)	<1 0 0>	<1 1 0>	0.110	333.5
DyScO₃ (mp-31120)	<1 0 0>	<1 1 0>	0.115	91.0
Te₂W (mp-22693)	<0 0 1>	<1 1 0>	0.116	242.6
Al (mp-134)	<1 1 0>	<1 1 0>	0.119	91.0
AlN (mp-661)	<1 1 0>	<1 1 0>	0.122	242.6
Al (mp-134)	<1 1 1>	<1 1 1>	0.122	111.4
SiC (mp-11714)	<0 0 1>	<1 0 0>	0.123	171.5
SiC (mp-7631)	<0 0 1>	<1 0 0>	0.132	171.5
DyScO₃ (mp-31120)	<0 0 1>	<1 1 1>	0.133	185.7
Mg (mp-153)	<1 0 0>	<1 1 0>	0.138	181.9
MgF₂ (mp-1249)	<1 1 1>	<1 0 0>	0.138	150.1

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
145	122	122	0	0	0
122	145	122	0	0	0
122	122	145	0	0	0
0	0	0	59	0	0
0	0	0	0	59	0
0	0	0	0	0	59

Compliance Tensor Sij (10^-12Pa^-1)
29.3	-13.4	-13.4	0	0	0
-13.4	29.3	-13.4	0	0	0
-13.4	-13.4	29.3	0	0	0
0	0	0	16.8	0	0
0	0	0	0	16.8	0
0	0	0	0	0	16.8

Shear Modulus G_V 40 GPa	Bulk Modulus K_V 129 GPa
Shear Modulus G_R 23 GPa	Bulk Modulus K_R 129 GPa
Shear Modulus G_VRH 31 GPa	Bulk Modulus K_VRH 129 GPa
Elastic Anisotropy 3.93	Poisson's Ratio 0.39

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
-0.00000	-0.00000	-0.00000	0.08396	0.00000	0.00000
0.00000	0.00000	0.00000	0.00000	0.08396	-0.00000
0.00000	0.00000	0.00000	0.00000	-0.00000	0.08396

Piezoelectric Modulus ‖e_ij‖_max

0.08396 C/m²

Crystallographic Direction v_max
0.70880
0.01250
0.70530

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
6.00	0.00	0.00
0.00	6.00	-0.00
0.00	-0.00	6.00

Dielectric Tensor ε_ij (total)
10.00	0.00	0.00
0.00	10.00	-0.00
0.00	-0.00	10.00

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

2.00

Polycrystalline dielectric constant ε_poly
(total)

2.00

Refractive Index n

1.41

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Zn₃CrS₄ (mp-1080726)	0.0175	0.124	3
Zn₃CrSe₄ (mp-1095028)	0.0124	0.118	3
Zn₃CrTe₄ (mp-1087545)	0.0105	0.113	3
CdSnSb₂ (mp-10063)	0.0250	0.000	3
GaCuS₂ (mp-5238)	0.0192	0.001	3
FeCu₂GeS₄ (mp-917359)	0.0383	0.041	4
CoCu₂GeS₄ (mp-6498)	0.0382	0.061	4
CoCu₂GeS₄ (mp-560428)	0.0476	0.061	4
FeCu₂GeS₄ (mp-22053)	0.0260	0.041	4
FeCu₂GeSe₄ (mp-1087471)	0.0871	0.038	4
ZrO (mp-33088)	0.0000	0.424	2
CoO (mp-557513)	0.0000	0.039	2
ZnNi (mp-567903)	0.0000	1.084	2
BeTe (mp-252)	0.0000	0.000	2
GaN (mp-830)	0.0000	0.005	2
Si (mp-149)	0.0000	0.000	1
Sn (mp-117)	0.0000	0.000	1
C (mp-66)	0.0000	0.134	1
Ge (mp-32)	0.0000	0.000	1
Se (mp-12771)	0.0000	0.509	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: O Co	Final Energy/Atom -6.0260 eV
Corrected Energy -14.6283 eV How do we arrive at this value? -14.6283 eV = -12.0520 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

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Submitted by

Materials Project

User remarks:

High pressure experimental phase
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-24864

DOI:

10.17188/1200278

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

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

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)