material

CoSi2

ID:

mp-2379

DOI:

10.17188/1199728


Tags: Cobalt silicon (1/2) Cobalt silicide (1/2)

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
-0.468 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
4.96 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 121.9
Ni (mp-23) <1 1 1> <1 1 1> 0.000 149.3
C (mp-66) <1 0 0> <1 0 0> 0.000 114.9
C (mp-66) <1 1 0> <1 1 0> 0.000 162.5
CdS (mp-672) <0 0 1> <1 1 1> 0.001 199.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 81.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 162.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.002 199.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.003 81.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 258.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.004 162.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.005 162.5
InAs (mp-20305) <1 1 1> <1 1 1> 0.005 199.1
GaN (mp-804) <0 0 1> <1 1 1> 0.007 348.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.009 143.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.009 143.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.014 149.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.014 229.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.025 114.9
Al (mp-134) <1 1 1> <1 1 1> 0.033 199.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.034 199.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.043 258.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.047 162.5
CdSe (mp-2691) <1 1 1> <1 1 1> 0.047 199.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.054 28.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.061 143.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.072 121.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.075 162.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.076 199.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.076 284.4
AlN (mp-661) <1 1 0> <1 1 0> 0.077 81.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.078 201.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.081 258.6
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.084 348.3
BN (mp-984) <1 1 1> <1 1 0> 0.086 203.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.087 114.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.088 199.1
AlN (mp-661) <1 1 1> <1 1 0> 0.090 284.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.090 229.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.092 162.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.093 199.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.095 201.1
Mg (mp-153) <1 0 1> <1 1 0> 0.095 284.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.104 201.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.104 199.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.106 199.1
TePb (mp-19717) <1 0 0> <1 1 1> 0.108 348.3
InP (mp-20351) <1 0 0> <1 0 0> 0.110 143.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.119 162.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.121 199.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
234 148 148 0 0 0
148 234 148 0 0 0
148 148 234 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
8.4 -3.3 -3.3 0 0 0
-3.3 8.4 -3.3 0 0 0
-3.3 -3.3 8.4 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 11.8
Shear Modulus GV
68 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Si Co
Final Energy/Atom
-6.4550 eV
Corrected Energy
-19.3651 eV
-19.3651 eV = -19.3651 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625025
  • 27139
  • 625030

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)