material

CoBMo
ID:

mp-21347
DOI:

10.17188/1196795

Tags: Molybdenum 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
NM
Formation Energy / Atom
-0.438 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
8.92 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

Electronic Structure

Topological data for ICSD ID 20461 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.000 211.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.003 93.2
AlN (mp-661) <0 0 1> <1 1 1> 0.004 237.5
AlN (mp-661) <1 1 0> <1 1 1> 0.006 190.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.014 93.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.018 55.9
CdSe (mp-2691) <1 1 1> <1 0 0> 0.022 266.4
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.024 214.7
Au (mp-81) <1 0 0> <1 1 0> 0.029 87.4
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.033 266.4
GaSb (mp-1156) <1 1 1> <1 0 0> 0.045 266.4
InAs (mp-20305) <1 1 1> <1 0 0> 0.047 266.4
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.052 279.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.053 55.9
Al (mp-134) <1 0 0> <0 0 1> 0.067 130.5
Ge (mp-32) <1 1 0> <0 0 1> 0.069 93.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.081 55.9
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.082 193.2
PbSe (mp-2201) <1 1 1> <1 0 0> 0.086 266.4
Mg (mp-153) <1 1 0> <0 0 1> 0.087 261.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.088 130.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.092 43.7
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.113 43.7
Ag (mp-124) <1 0 0> <1 1 0> 0.114 87.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.117 93.2
Al (mp-134) <1 1 0> <0 0 1> 0.122 93.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.123 93.2
ZnO (mp-2133) <1 1 1> <1 0 1> 0.124 127.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.162 93.2
GaN (mp-804) <0 0 1> <0 1 0> 0.170 107.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.172 186.4
GaN (mp-804) <1 0 0> <0 1 1> 0.173 85.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.190 130.5
PbSe (mp-2201) <1 0 0> <0 1 1> 0.192 312.8
TePb (mp-19717) <1 0 0> <0 1 0> 0.214 42.9
SiC (mp-8062) <1 0 0> <0 1 0> 0.221 171.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.224 93.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.233 93.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.236 93.2
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.239 254.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.240 305.9
GaSb (mp-1156) <1 0 0> <0 1 1> 0.240 312.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.243 18.6
GaN (mp-804) <1 1 0> <0 0 1> 0.257 261.0
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.258 279.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.259 55.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.264 130.5
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.265 312.8
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.274 261.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.277 298.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
511 172 231 0 0 0
172 558 203 0 0 0
231 203 463 0 0 0
0 0 0 211 0 0
0 0 0 0 210 0
0 0 0 0 0 176
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.4 -1.1 0 0 0
-0.4 2.2 -0.8 0 0 0
-1.1 -0.8 3.1 0 0 0
0 0 0 4.7 0 0
0 0 0 0 4.8 0
0 0 0 0 0 5.7
Shear Modulus GV
181 GPa
Bulk Modulus KV
305 GPa
Shear Modulus GR
174 GPa
Bulk Modulus KR
305 GPa
Shear Modulus GVRH
178 GPa
Bulk Modulus KVRH
305 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrMnP (mp-20147) 0.2335 0.000 3
MnNbP (mp-20335) 0.2001 0.000 3
EuIBr (mp-31361) 0.2210 0.012 3
CoBW (mp-22759) 0.0803 0.000 3
YbMgPd (mp-11098) 0.2430 0.000 3
Na2LiGaAs2 (mp-9722) 0.4963 0.000 4
Na2LiAlP2 (mp-9719) 0.5322 0.000 4
K2LiInAs2 (mp-505431) 0.4808 0.000 4
K3Na2SnBi3 (mp-568329) 0.5063 0.000 4
K2NaInSb2 (mp-505767) 0.5643 0.000 4
US2 (mp-639) 0.5282 0.003 2
ThSe2 (mp-7951) 0.5522 0.000 2
USe2 (mp-20077) 0.5664 0.034 2
CeSe2 (mp-1080312) 0.5236 0.009 2
BaH2 (mp-23715) 0.5680 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Co B Mo_pv
Final Energy/Atom
-8.6492 eV
Corrected Energy
-103.7902 eV
-103.7902 eV = -103.7902 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 20461
  • 42894
Submitted by
User remarks:
  • Molybdenum cobalt boride (1/1/1)

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)