material

Co2B4Mo

ID:

mp-10055

DOI:

10.17188/1185086


Tags: Cobalt molybdenum boride (2/1/4)

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
-0.398 eV

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

Energy Above Hull / Atom
0.015 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
7.37 g/cm3

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

Decomposes To
B2Mo + 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
Immm [71]
Hall
-I 2 2
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]
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.018 195.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.022 176.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.032 251.1
Mg (mp-153) <1 1 0> <0 0 1> 0.040 288.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.059 325.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.065 269.7
Ni (mp-23) <1 1 1> <1 1 0> 0.068 107.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.072 223.2
Mg (mp-153) <1 1 1> <0 0 1> 0.076 120.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.088 158.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.098 83.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.100 120.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.102 158.1
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.107 251.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.111 176.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.123 223.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.123 269.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.136 120.9
Ge (mp-32) <1 0 0> <0 0 1> 0.138 167.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.148 120.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.150 93.0
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.151 349.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.152 120.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.162 260.4
WS2 (mp-224) <1 1 0> <0 0 1> 0.163 232.5
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.166 269.7
Si (mp-149) <1 0 0> <0 0 1> 0.178 120.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.179 120.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.179 223.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.183 306.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.186 120.9
C (mp-48) <1 1 0> <0 0 1> 0.186 167.4
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.192 213.9
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.196 288.3
Cu (mp-30) <1 1 1> <0 0 1> 0.196 204.6
C (mp-48) <1 1 1> <0 0 1> 0.197 102.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.197 176.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.205 279.0
BN (mp-984) <1 1 0> <0 0 1> 0.208 167.4
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.220 107.5
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.223 194.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.223 213.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.224 204.6
GaN (mp-804) <1 1 0> <0 0 1> 0.230 288.3
GaN (mp-804) <1 1 1> <0 0 1> 0.231 120.9
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.231 288.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.232 176.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.236 325.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.238 195.3
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.240 194.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
505 180 182 0 0 0
180 601 177 0 0 0
182 177 546 0 0 0
0 0 0 185 0 0
0 0 0 0 170 0
0 0 0 0 0 171
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.5 -0.6 0 0 0
-0.5 2 -0.5 0 0 0
-0.6 -0.5 2.2 0 0 0
0 0 0 5.4 0 0
0 0 0 0 5.9 0
0 0 0 0 0 5.9
Shear Modulus GV
179 GPa
Bulk Modulus KV
303 GPa
Shear Modulus GR
178 GPa
Bulk Modulus KR
302 GPa
Shear Modulus GVRH
179 GPa
Bulk Modulus KVRH
303 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: B Co Mo_pv
Final Energy/Atom
-7.7977 eV
Corrected Energy
-54.5842 eV
-54.5842 eV = -54.5842 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44175

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)