material

Co2Si
ID:

mp-19905
DOI:

10.17188/1195092

Tags: Cobalt silicide (2/1) Dicobalt silicide . theta Cobalt silicide

Material Details

Final Magnetic Moment
0.562 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.451 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
7.54 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 44858 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ge (mp-32) <1 1 1> <1 1 0> 0.014 172.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.034 216.2
Te2W (mp-22693) <1 0 0> <1 0 1> 0.038 194.5
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.040 191.0
CdTe (mp-406) <1 1 1> <1 1 0> 0.045 302.6
GaAs (mp-2534) <1 1 1> <1 1 0> 0.046 172.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.053 172.9
InSb (mp-20012) <1 1 1> <1 1 0> 0.060 302.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.060 172.9
Te2W (mp-22693) <0 1 0> <1 1 0> 0.063 216.2
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.064 261.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.064 308.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.067 275.4
C (mp-48) <0 0 1> <0 0 1> 0.068 126.9
C (mp-48) <1 0 1> <0 0 1> 0.074 181.3
Te2W (mp-22693) <0 1 1> <0 1 0> 0.078 235.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.082 172.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.088 145.1
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.090 235.4
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.094 93.8
PbS (mp-21276) <1 1 1> <0 1 0> 0.097 313.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.106 155.6
SiC (mp-11714) <1 0 1> <1 1 0> 0.106 129.7
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.109 272.0
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.110 302.6
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.119 302.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.133 217.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.138 68.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.138 216.2
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.142 311.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.142 137.7
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.149 191.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.150 217.6
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.151 93.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.153 217.6
TePb (mp-19717) <1 1 1> <1 1 0> 0.154 302.6
Al (mp-134) <1 1 0> <1 0 0> 0.156 68.8
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.157 194.5
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.165 52.3
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.172 233.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.176 183.1
NaCl (mp-22862) <1 0 0> <1 0 1> 0.181 194.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.182 217.6
WS2 (mp-224) <1 1 0> <1 1 1> 0.182 234.4
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.184 281.3
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.189 194.5
CsI (mp-614603) <1 0 0> <1 0 1> 0.192 311.2
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.194 194.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.195 253.9
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.199 253.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
334 144 135 0 0 0
144 383 184 0 0 0
135 184 400 0 0 0
0 0 0 121 0 0
0 0 0 0 119 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
3.8 -1 -0.8 0 0 0
-1 3.6 -1.3 0 0 0
-0.8 -1.3 3.4 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8.4 0
0 0 0 0 0 11.9
Shear Modulus GV
108 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
224 GPa
Shear Modulus GVRH
107 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSn5Rh3 (mp-638141) 0.6812 0.000 3
Er(Fe2Ge)2 (mp-20480) 0.6923 0.022 3
Co(PdSe)2 (mp-12464) 0.6476 0.000 3
Co(TePd)2 (mp-12465) 0.6223 0.000 3
Fe(PdSe)2 (mp-12466) 0.6344 0.004 3
Co2Si (mp-628766) 0.0524 0.000 2
SnRh2 (mp-636334) 0.2721 0.000 2
AlPd2 (mp-2824) 0.2692 0.000 2
SnPd2 (mp-1851) 0.2008 0.000 2
Ni2Ge (mp-17383) 0.2949 0.001 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 Si
Final Energy/Atom
-6.9995 eV
Corrected Energy
-83.9941 eV
-83.9941 eV = -83.9941 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 625017
  • 44858
  • 52281
  • 165251
Submitted by
User remarks:
  • Cobalt silicide (2/1)

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)