material

Co

ID:

mp-54

DOI:

10.17188/1263614


Tags: Cobalt - eta Cobalt - epsilon Cobalt - beta - HT Cobalt

Material Details

Final Magnetic Moment
3.319 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
0.000 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
8.96 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 70.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 37.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.006 167.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.032 139.8
KCl (mp-23193) <1 1 0> <1 0 0> 0.033 232.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.033 70.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.035 221.9
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.036 160.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.039 161.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.039 70.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.047 21.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.051 211.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.051 135.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.064 122.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.064 80.7
ZnO (mp-2133) <1 0 1> <1 0 1> 0.073 137.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.073 139.8
BN (mp-984) <0 0 1> <0 0 1> 0.078 5.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.079 90.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.082 80.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.087 303.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.088 139.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.090 195.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.096 69.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.100 161.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.101 86.7
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.102 151.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.103 222.1
GaSe (mp-1943) <1 0 1> <0 0 1> 0.110 205.8
AlN (mp-661) <1 1 0> <1 0 0> 0.112 80.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.114 139.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.115 37.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.116 37.9
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.116 114.5
AlN (mp-661) <0 0 1> <0 0 1> 0.118 102.9
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.118 104.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.118 37.9
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.120 103.0
Al (mp-134) <1 0 0> <1 0 0> 0.122 80.7
CsI (mp-614603) <1 1 0> <1 0 0> 0.123 262.2
BN (mp-984) <1 0 0> <0 0 1> 0.125 97.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.127 189.6
Al (mp-134) <1 1 0> <1 1 0> 0.137 69.9
Ge (mp-32) <1 1 0> <1 1 0> 0.138 139.8
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.146 217.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.149 111.0
Ni (mp-23) <1 1 0> <0 0 1> 0.155 86.7
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.156 221.9
BN (mp-984) <1 0 1> <0 0 1> 0.160 59.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 2.11, 0.13 0.19
(1010) 2.26, 0.14 0.27
(1011) 2.40, 0.15 0.32
(1120) 2.46, 0.15 0.06
(2130) 2.46, 0.15 0.00
(1012) 2.54, 0.16 0.09
(2131) 2.57, 0.16 0.01
(2241) 2.58, 0.16 0.00
(2112) 2.59, 0.16 0.06
(1121) 2.62, 0.16 0.00
(2132) 2.63, 0.16 0.00
(2021) 2.67, 0.17 0.00

Average (area-fraction-weighted) surface energy:
     γ = 2.34, 0.15

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
358 165 114 0 0 0
165 358 114 0 0 0
114 114 409 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
3.7 -1.5 -0.6 0 0 0
-1.5 3.7 -0.6 0 0 0
-0.6 -0.6 2.8 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.4
Shear Modulus GV
106 GPa
Bulk Modulus KV
212 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
212 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
212 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Co
Final Energy/Atom
-7.1101 eV
Corrected Energy
-14.2201 eV
-14.2201 eV = -14.2201 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 622436
  • 622438
  • 52935
  • 53806
  • 76942
  • 76633
  • 44990

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)