material

CoBW

ID:

mp-22759

DOI:

10.17188/1198953


Tags: Cobalt tungsten 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
-0.432 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
13.59 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <1 1 0> <1 1 1> 0.003 190.3
GaAs (mp-2534) <1 1 0> <0 0 1> 0.003 93.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.007 93.4
AlN (mp-661) <0 0 1> <1 1 1> 0.007 237.9
CdSe (mp-2691) <1 1 1> <1 0 0> 0.016 266.5
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.035 266.5
Al (mp-134) <1 0 0> <0 0 1> 0.036 130.8
Ge (mp-32) <1 1 0> <0 0 1> 0.038 93.4
GaSb (mp-1156) <1 1 1> <1 0 0> 0.039 266.5
InAs (mp-20305) <1 1 1> <1 0 0> 0.051 266.5
Au (mp-81) <1 0 0> <1 1 0> 0.057 87.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.059 93.4
Mg (mp-153) <1 1 0> <0 0 1> 0.063 261.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.070 56.1
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.080 43.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.080 261.6
PbSe (mp-2201) <1 1 1> <1 0 0> 0.081 266.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.083 56.1
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.086 215.8
ZnO (mp-2133) <1 1 1> <1 0 1> 0.095 127.2
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.101 194.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.114 130.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.118 93.4
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.134 280.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.135 56.1
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.151 107.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.156 18.7
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.166 43.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.167 56.1
Ag (mp-124) <1 0 0> <1 1 0> 0.168 87.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.179 172.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.181 130.8
TePb (mp-19717) <1 0 0> <0 1 0> 0.182 43.2
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.191 280.3
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.198 199.8
Al (mp-134) <1 1 0> <0 0 1> 0.200 93.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.218 93.4
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.224 254.4
Al (mp-134) <1 1 1> <0 0 1> 0.228 56.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.240 93.4
TiO2 (mp-390) <1 0 0> <0 1 1> 0.243 256.9
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.246 86.3
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.257 127.2
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.260 314.0
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.296 314.0
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.299 333.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.308 224.3
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.322 323.7
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.328 280.3
Ge (mp-32) <1 0 0> <0 0 1> 0.332 130.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
550 178 261 0 0 0
178 604 228 0 0 0
261 228 523 0 0 0
0 0 0 231 0 0
0 0 0 0 231 0
0 0 0 0 0 188
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.3 -1.1 0 0 0
-0.3 2 -0.7 0 0 0
-1.1 -0.7 2.8 0 0 0
0 0 0 4.3 0 0
0 0 0 0 4.3 0
0 0 0 0 0 5.3
Shear Modulus GV
197 GPa
Bulk Modulus KV
335 GPa
Shear Modulus GR
189 GPa
Bulk Modulus KR
335 GPa
Shear Modulus GVRH
193 GPa
Bulk Modulus KVRH
335 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: B Co W_pv
Final Energy/Atom
-9.3481 eV
Corrected Energy
-112.1772 eV
-112.1772 eV = -112.1772 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 613390

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)