material

Co2B

ID:

mp-493

DOI:

10.17188/1208493


Tags: Cobalt boride (2/1)

Material Details

Final Magnetic Moment
3.975 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
-0.241 eV

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

Energy Above Hull / Atom
0.027 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
8.17 g/cm3

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

Decomposes To
Co + CoB
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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
Mg (mp-153) <1 1 0> <1 1 1> 0.001 115.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.009 84.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.009 274.6
C (mp-48) <0 0 1> <1 0 0> 0.011 21.1
Ni (mp-23) <1 0 0> <0 0 1> 0.011 24.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.012 122.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.012 84.5
Al (mp-134) <1 1 1> <1 0 0> 0.014 84.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.015 220.7
C (mp-48) <1 1 1> <1 1 0> 0.017 268.8
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.022 274.6
TePb (mp-19717) <1 0 0> <1 0 1> 0.030 129.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.031 196.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.032 274.6
Al (mp-134) <1 1 0> <1 1 0> 0.036 209.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.039 274.6
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.043 97.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.046 196.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.047 122.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.047 122.6
Te2W (mp-22693) <0 1 1> <1 1 1> 0.053 115.9
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.055 154.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.062 220.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.067 232.3
Ni (mp-23) <1 1 1> <0 0 1> 0.067 171.7
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.069 193.2
GaN (mp-804) <1 1 0> <1 1 1> 0.075 115.9
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.076 268.8
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.077 270.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.081 89.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.081 238.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.085 209.1
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.087 193.2
Cu (mp-30) <1 1 1> <1 0 0> 0.088 274.6
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.091 309.2
PbS (mp-21276) <1 1 0> <1 0 0> 0.092 253.4
GaN (mp-804) <1 1 1> <0 0 1> 0.095 122.6
PbS (mp-21276) <1 0 0> <1 1 0> 0.096 179.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.098 196.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.102 122.6
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.104 347.8
InP (mp-20351) <1 1 0> <1 0 0> 0.104 253.4
InP (mp-20351) <1 0 0> <1 1 0> 0.104 179.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.107 122.6
AlN (mp-661) <0 0 1> <1 0 1> 0.109 194.2
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.113 97.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.116 84.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.119 196.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.120 119.5
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.124 347.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
307 176 176 0 0 0
176 417 206 0 0 0
176 206 417 0 0 0
0 0 0 122 0 0
0 0 0 0 105 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.4 -1.4 0 0 0
-1.4 3.6 -1.2 0 0 0
-1.4 -1.2 3.6 0 0 0
0 0 0 8.2 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
105 GPa
Bulk Modulus KV
251 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
247 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B Co
Final Energy/Atom
-7.2068 eV
Corrected Energy
-43.2406 eV
-43.2406 eV = -43.2406 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612881
  • 42531
  • 30447

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)