material

CoReB

ID:

mp-21464

DOI:

10.17188/1196921


Tags: Rhenium cobalt boride (1/1/1)

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
-0.275 eV

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

Energy Above Hull / Atom
0.007 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
14.11 g/cm3

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

Decomposes To
Re3B + CoB + CoRe3
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]
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> 0.001 212.1
Ni (mp-23) <1 1 1> <0 1 1> 0.020 85.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.029 278.5
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.035 324.0
Au (mp-81) <1 1 1> <0 0 1> 0.039 240.8
Ag (mp-124) <1 1 1> <0 0 1> 0.042 240.8
C (mp-66) <1 1 0> <0 1 0> 0.067 235.6
C (mp-48) <0 0 1> <0 1 1> 0.080 85.0
AlN (mp-661) <0 0 1> <0 0 1> 0.098 111.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.104 129.6
GaN (mp-804) <1 1 1> <1 0 1> 0.128 123.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.131 92.6
GaN (mp-804) <1 1 0> <1 0 0> 0.142 146.5
LaF3 (mp-905) <1 0 0> <0 1 0> 0.145 107.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.153 277.8
PbS (mp-21276) <1 1 0> <0 1 1> 0.169 254.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.172 146.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.176 183.1
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.191 214.2
SiC (mp-11714) <1 0 1> <0 1 1> 0.203 226.5
Al (mp-134) <1 1 0> <0 0 1> 0.209 92.6
BN (mp-984) <0 0 1> <0 1 1> 0.217 113.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.220 129.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.225 18.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.226 339.4
Ag (mp-124) <1 1 0> <0 1 0> 0.234 171.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.235 92.6
Mg (mp-153) <1 0 0> <1 1 1> 0.240 185.2
Au (mp-81) <1 1 0> <0 1 0> 0.241 171.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.260 129.6
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.264 203.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.265 339.4
GaSe (mp-1943) <1 1 1> <0 1 0> 0.266 235.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.266 55.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.268 192.8
GaTe (mp-542812) <1 0 0> <0 1 1> 0.270 311.5
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.270 148.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.272 129.6
NaCl (mp-22862) <1 1 0> <0 0 1> 0.281 92.6
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.284 277.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.301 129.6
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.308 141.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.309 55.6
GaSe (mp-1943) <1 1 0> <0 1 0> 0.318 235.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.329 92.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.332 148.2
GaP (mp-2490) <1 1 0> <0 0 1> 0.334 129.6
CsI (mp-614603) <1 1 0> <0 0 1> 0.338 259.3
TePb (mp-19717) <1 0 0> <1 1 0> 0.340 42.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.349 55.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
492 208 323 0 0 0
208 569 314 0 0 0
323 314 398 0 0 0
0 0 0 185 0 0
0 0 0 0 202 0
0 0 0 0 0 177
Compliance Tensor Sij (10-12Pa-1)
4.5 0.7 -4.2 0 0 0
0.7 3.2 -3.1 0 0 0
-4.2 -3.1 8.3 0 0 0
0 0 0 5.4 0 0
0 0 0 0 4.9 0
0 0 0 0 0 5.6
Shear Modulus GV
154 GPa
Bulk Modulus KV
350 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
349 GPa
Shear Modulus GVRH
131 GPa
Bulk Modulus KVRH
350 GPa
Elastic Anisotropy
2.09
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: B Co Re_pv
Final Energy/Atom
-9.0194 eV
Corrected Energy
-108.2331 eV
-108.2331 eV = -108.2331 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 20079

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)