material

CoSi

ID:

mp-7577

DOI:

10.17188/1290870


Tags: Cobalt silicide(-II) - epsilon * Cobalt silicide (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
-0.615 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
6.63 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 305.7
Cu (mp-30) <1 1 0> <1 1 0> 0.003 55.6
Ni (mp-23) <1 0 0> <1 0 0> 0.003 98.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.003 136.2
InP (mp-20351) <1 0 0> <1 0 0> 0.008 176.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.009 157.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.010 176.9
AlN (mp-661) <0 0 1> <1 1 1> 0.013 34.0
Au (mp-81) <1 0 0> <1 0 0> 0.013 157.2
Au (mp-81) <1 1 0> <1 1 0> 0.014 222.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.016 39.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.016 55.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.021 176.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.021 250.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.022 250.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.025 255.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.027 136.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.033 176.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.033 250.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.034 255.5
BN (mp-984) <1 0 0> <1 1 0> 0.035 250.1
WS2 (mp-224) <1 1 1> <1 1 1> 0.035 238.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.038 102.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.047 137.6
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.047 137.6
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.048 222.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.057 305.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.059 314.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.067 277.9
Ag (mp-124) <1 0 0> <1 0 0> 0.070 157.2
Ag (mp-124) <1 1 0> <1 1 0> 0.071 222.4
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.073 170.2
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.078 170.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.088 222.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.088 250.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.092 250.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.095 255.5
GaTe (mp-542812) <1 0 0> <1 1 1> 0.095 136.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.112 222.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.126 250.1
Te2W (mp-22693) <1 0 0> <1 1 0> 0.132 194.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.134 373.4
CdS (mp-672) <0 0 1> <1 1 1> 0.142 136.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.155 39.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.156 55.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.167 83.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.169 157.2
C (mp-66) <1 1 1> <1 1 0> 0.174 111.2
Si (mp-149) <1 1 0> <1 1 0> 0.178 83.4
Al (mp-134) <1 1 0> <1 1 0> 0.178 250.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
359 136 136 0 0 0
136 359 136 0 0 0
136 136 359 0 0 0
0 0 0 119 0 0
0 0 0 0 119 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
3.5 -1 -1 0 0 0
-1 3.5 -1 0 0 0
-1 -1 3.5 0 0 0
0 0 0 8.4 0 0
0 0 0 0 8.4 0
0 0 0 0 0 8.4
Shear Modulus GV
116 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
116 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Si Co
Final Energy/Atom
-6.8823 eV
Corrected Energy
-55.0585 eV
-55.0585 eV = -55.0585 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625024
  • 625027
  • 625029
  • 260982
  • 16839

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)