material

Co
ID:

mp-669382
DOI:

10.17188/1281604

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: Cobalt - delta

Material Details

Final Magnetic Moment
1.660 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
0.120 eV

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

Energy Above Hull / Atom
0.120 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
8.69 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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

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]
C (mp-48) <0 0 1> <0 0 1> -0.303 321.0
Fe2O3 (mp-24972) <1 0 0> <0 0 1> -0.140 214.0
MgF2 (mp-1249) <0 0 1> <0 0 1> -0.074 267.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> -0.048 160.5
InSb (mp-20012) <1 0 0> <0 0 1> -0.046 267.5
C (mp-66) <1 0 0> <0 0 1> -0.034 321.0
BN (mp-984) <1 0 0> <0 0 1> -0.027 214.0
CdTe (mp-406) <1 0 0> <0 0 1> -0.020 267.5
CeO2 (mp-20194) <1 0 0> <0 0 1> -0.015 267.5
Si (mp-149) <1 0 0> <0 0 1> -0.010 267.5
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.006 160.5
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.003 93.1
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.005 279.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 160.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 131.9
AlN (mp-661) <0 0 1> <0 0 1> 0.009 160.5
Au (mp-81) <1 0 0> <1 0 1> 0.010 279.2
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.010 186.1
BN (mp-984) <0 0 1> <0 0 1> 0.012 214.0
GaN (mp-804) <1 0 0> <1 0 0> 0.019 152.3
CsI (mp-614603) <1 0 0> <1 0 1> 0.019 186.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.025 160.5
GaN (mp-804) <1 1 0> <1 1 0> 0.031 263.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.039 214.0
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.043 279.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.043 267.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.050 263.7
C (mp-48) <1 1 1> <1 0 0> 0.052 304.5
Ag (mp-124) <1 0 0> <1 0 1> 0.053 279.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.054 263.7
Ni (mp-23) <1 0 0> <1 0 1> 0.056 186.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.081 160.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.093 152.3
Si (mp-149) <1 1 0> <0 0 1> 0.094 214.0
Mg (mp-153) <0 0 1> <1 0 0> 0.101 304.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.102 214.0
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.114 279.2
BN (mp-984) <1 1 1> <1 0 0> 0.115 304.5
Cu (mp-30) <1 1 1> <0 0 1> 0.117 160.5
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.131 279.2
Mg (mp-153) <1 1 0> <1 1 0> 0.133 263.7
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.142 142.3
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.145 186.1
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.151 214.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.161 214.0
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.161 279.2
Au (mp-81) <1 1 1> <0 0 1> 0.163 214.0
LiF (mp-1138) <1 0 0> <1 0 1> 0.172 279.2
Al (mp-134) <1 0 0> <0 0 1> 0.178 160.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.180 53.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
215 242 131 0 0 0
242 215 131 0 0 0
131 131 354 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 -14
Compliance Tensor Sij (10-12Pa-1)
-17 19.8 -1 0 0 0
19.8 -17 -1 0 0 0
-1 -1 3.6 0 0 0
0 0 0 17.8 0 0
0 0 0 0 17.8 0
0 0 0 0 0 -73.6
Shear Modulus GV
38 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
-49 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
-5 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
-8.93
Poisson's Ratio
0.51

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf3Cu8 (mp-7353) 0.7478 0.000 2
Ag2Hg3 (mp-770023) 0.7478 0.075 2
Mg7Si4 (mp-1074798) 0.7033 0.265 2
Mg7Si4 (mp-1074815) 0.7389 0.331 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Co
Final Energy/Atom
-6.9904 eV
Corrected Energy
-321.5567 eV
-321.5567 eV = -321.5567 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42684
Submitted by
User remarks:
  • Cobalt - delta

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)