material

Al(CoSi)2

ID:

mp-10010

DOI:

10.17188/1184822


Tags: Aluminum cobalt silicide (1/2/2)

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
-0.537 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
5.39 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 254.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.006 291.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.009 93.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.010 254.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.021 93.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.032 280.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.039 214.0
Ge (mp-32) <1 1 1> <0 0 1> 0.045 173.9
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.051 309.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.063 93.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.067 248.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.088 107.0
C (mp-48) <1 0 0> <0 0 1> 0.091 214.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.101 120.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.102 327.6
C (mp-66) <1 0 0> <1 1 1> 0.107 102.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.111 173.9
ZnO (mp-2133) <1 1 0> <1 1 1> 0.113 239.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.114 240.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.123 54.6
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.144 271.1
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.158 309.4
GaAs (mp-2534) <1 1 0> <1 0 0> 0.159 327.6
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.165 309.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.166 173.9
Ge (mp-32) <1 1 0> <1 0 0> 0.168 327.6
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.171 327.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.174 53.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.174 218.4
Te2W (mp-22693) <0 1 1> <0 0 1> 0.182 173.9
LaF3 (mp-905) <1 0 0> <1 0 1> 0.190 271.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.195 214.0
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.205 171.2
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.208 126.1
AlN (mp-661) <1 1 0> <1 0 1> 0.208 248.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.208 218.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.230 346.8
LaF3 (mp-905) <1 0 1> <0 0 1> 0.234 214.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.237 254.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.244 334.5
C (mp-48) <0 0 1> <0 0 1> 0.246 160.5
AlN (mp-661) <0 0 1> <1 1 0> 0.253 126.1
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.259 126.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.260 126.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.263 53.5
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.267 280.9
SiC (mp-11714) <1 1 0> <1 1 1> 0.270 274.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.271 126.1
Ni (mp-23) <1 1 1> <1 1 1> 0.272 171.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.288 126.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
302 89 104 2 0 0
89 302 104 -2 -0 0
104 104 398 0 0 0
2 -2 0 75 0 -0
0 -0 0 0 75 2
0 0 0 -0 2 107
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.9 -0.8 -0.1 0 0
-0.9 3.8 -0.8 0.1 0 0
-0.8 -0.8 2.9 0 0 0
-0.1 0.1 0 13.3 0 0
0 0 0 0 13.3 -0.2
0 0 0 0 -0.2 9.4
Shear Modulus GV
99 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Al Si Co
Final Energy/Atom
-6.3006 eV
Corrected Energy
-31.5030 eV
-31.5030 eV = -31.5030 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43353

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)