material

Co

ID:

mp-102

DOI:

10.17188/1186809


Tags: Cobalt - HT Cobalt - alpha Cobalt

Material Details

Final Magnetic Moment
1.623 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
0.020 eV

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

Energy Above Hull / Atom
0.020 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
8.97 g/cm3

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

Decomposes To
Co
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 140.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 62.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.004 193.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.006 140.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.010 62.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.017 85.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.018 85.9
Ge (mp-32) <1 1 0> <1 1 0> 0.018 140.3
CdS (mp-672) <1 1 0> <1 1 0> 0.019 298.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 62.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.026 333.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.031 111.6
Ni (mp-23) <1 0 0> <1 0 0> 0.043 12.4
Ni (mp-23) <1 1 0> <1 1 0> 0.047 17.5
Ni (mp-23) <1 1 1> <1 1 1> 0.048 21.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.065 70.1
LiF (mp-1138) <1 1 1> <1 1 1> 0.067 85.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.085 192.9
Mg (mp-153) <1 1 0> <1 1 0> 0.086 315.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.104 111.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.104 309.9
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.107 157.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.109 309.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.113 111.6
NaCl (mp-22862) <1 1 1> <1 1 0> 0.115 280.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.118 86.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.126 111.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.131 280.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.147 62.0
Al (mp-134) <1 1 0> <1 1 0> 0.149 70.1
Al (mp-134) <1 1 1> <1 1 1> 0.154 85.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.157 173.6
CdS (mp-672) <1 1 1> <1 0 0> 0.158 210.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.172 157.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.178 161.2
Mg (mp-153) <1 1 1> <1 1 1> 0.198 214.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.201 279.2
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.202 298.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.226 334.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.227 272.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.234 21.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.234 223.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.249 210.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.252 70.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.260 85.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.261 111.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.264 62.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.265 157.8
GaN (mp-804) <1 1 1> <1 1 0> 0.268 122.7
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.273 298.1
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) 2.04, 0.13 0.74
(221) 2.33, 0.15 0.00
(110) 2.42, 0.15 0.07
(100) 2.48, 0.15 0.17
(321) 2.49, 0.16 0.01
(211) 2.52, 0.16 0.00
(320) 2.56, 0.16 0.01
(322) 3.05, 0.19 0.00
(332) 3.19, 0.20 0.00
(311) 3.28, 0.20 0.00
(310) 3.43, 0.21 0.00
(331) 3.64, 0.23 0.00
(210) 4.36, 0.27 0.00

Average (area-fraction-weighted) surface energy:
     γ = 2.15, 0.13

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 173 173 0 0 0
173 289 173 0 0 0
173 173 289 0 0 0
0 0 0 148 0 0
0 0 0 0 148 0
0 0 0 0 0 148
Compliance Tensor Sij (10-12Pa-1)
6.2 -2.3 -2.3 0 0 0
-2.3 6.2 -2.3 0 0 0
-2.3 -2.3 6.2 0 0 0
0 0 0 6.8 0 0
0 0 0 0 6.8 0
0 0 0 0 0 6.8
Shear Modulus GV
112 GPa
Bulk Modulus KV
212 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
212 GPa
Shear Modulus GVRH
102 GPa
Bulk Modulus KVRH
212 GPa
Elastic Anisotropy
1.11
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Co
Final Energy/Atom
-7.0904 eV
Corrected Energy
-7.0904 eV
-7.0904 eV = -7.0904 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41507
  • 622437
  • 52934
  • 622439
  • 622442
  • 622443
  • 53805
  • 622435
  • 76632
  • 44989

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)