material

CoB

ID:

mp-20857

DOI:

10.17188/1196053


Tags: Cobalt boride (1/1)

Material Details

Final Magnetic Moment
0.000 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
-0.402 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
7.46 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.029 95.1
Ni (mp-23) <1 1 1> <1 1 0> 0.030 128.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.036 36.1
Ag (mp-124) <1 1 0> <0 1 1> 0.046 218.7
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.051 301.0
KCl (mp-23193) <1 0 0> <1 1 1> 0.059 284.0
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.061 255.6
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.069 141.9
GaTe (mp-542812) <0 1 0> <0 1 0> 0.073 190.1
C (mp-48) <1 1 0> <0 0 1> 0.073 168.3
C (mp-48) <1 0 0> <1 1 0> 0.085 77.2
CdS (mp-672) <1 0 0> <0 1 0> 0.086 142.6
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.091 218.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.093 72.1
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.097 284.0
BN (mp-984) <1 0 0> <1 1 0> 0.103 77.2
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.109 188.5
TePb (mp-19717) <1 1 1> <0 1 1> 0.110 298.3
C (mp-48) <0 0 1> <1 0 0> 0.110 121.6
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.110 139.2
SiC (mp-8062) <1 0 0> <0 1 0> 0.114 95.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.115 77.2
Al (mp-134) <1 1 1> <1 1 0> 0.117 257.3
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.122 158.4
Au (mp-81) <1 1 0> <0 1 1> 0.133 218.7
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.133 47.5
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.140 159.1
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.141 253.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.156 252.4
CdS (mp-672) <1 1 0> <1 1 1> 0.158 198.8
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.162 188.5
InP (mp-20351) <1 0 0> <1 0 1> 0.172 70.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.195 180.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.200 252.4
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.206 188.5
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.207 110.9
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.210 257.3
KP(HO2)2 (mp-23959) <0 1 1> <0 1 1> 0.222 218.7
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.226 126.7
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.233 47.5
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.236 174.3
KCl (mp-23193) <1 1 1> <0 1 0> 0.238 142.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.238 202.7
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.241 132.2
CdSe (mp-2691) <1 0 0> <0 1 0> 0.244 190.1
SiC (mp-11714) <1 1 1> <1 0 0> 0.266 162.2
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.275 128.6
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.287 283.0
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.287 94.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.293 240.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
515 216 218 0 0 0
216 430 219 0 0 0
218 219 480 0 0 0
0 0 0 160 0 0
0 0 0 0 206 0
0 0 0 0 0 148
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.9 -0.8 0 0 0
-0.9 3.4 -1.1 0 0 0
-0.8 -1.1 2.9 0 0 0
0 0 0 6.2 0 0
0 0 0 0 4.9 0
0 0 0 0 0 6.7
Shear Modulus GV
154 GPa
Bulk Modulus KV
303 GPa
Shear Modulus GR
149 GPa
Bulk Modulus KR
302 GPa
Shear Modulus GVRH
152 GPa
Bulk Modulus KVRH
303 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: B Co
Final Energy/Atom
-7.2959 eV
Corrected Energy
-58.3668 eV
-58.3668 eV = -58.3668 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30450
  • 612883
  • 612863

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)