material

Al5Co2

ID:

mp-196

DOI:

10.17188/1183743


Tags: Aluminium cobalt (5/2)

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
-0.459 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
4.34 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 152.9
BN (mp-984) <0 0 1> <0 0 1> 0.001 152.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 152.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 152.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.040 291.3
PbSe (mp-2201) <1 1 1> <1 1 0> 0.040 201.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.041 291.3
LiF (mp-1138) <1 1 1> <1 1 0> 0.044 201.8
GaSb (mp-1156) <1 1 1> <1 1 0> 0.048 201.8
C (mp-48) <0 0 1> <0 0 1> 0.050 203.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.053 58.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.054 291.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.058 51.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.059 51.0
CdSe (mp-2691) <1 1 1> <1 1 0> 0.059 201.8
BN (mp-984) <1 0 0> <1 0 0> 0.064 58.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.072 233.0
Al (mp-134) <1 0 0> <1 0 0> 0.090 291.3
AlN (mp-661) <1 0 1> <0 0 1> 0.091 305.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.099 291.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.099 152.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.100 291.3
C (mp-66) <1 1 1> <0 0 1> 0.118 152.9
Cu (mp-30) <1 0 0> <1 0 0> 0.118 116.5
Ag (mp-124) <1 0 0> <1 0 0> 0.119 291.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.126 233.0
CdS (mp-672) <0 0 1> <1 1 0> 0.137 201.8
C (mp-66) <1 0 0> <1 0 0> 0.138 116.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.170 51.0
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.176 201.8
Si (mp-149) <1 1 1> <0 0 1> 0.181 51.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.196 291.3
InAs (mp-20305) <1 1 1> <1 1 0> 0.197 201.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.199 254.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.203 233.0
GaTe (mp-542812) <1 0 0> <1 0 1> 0.204 309.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.205 291.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.206 291.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.208 291.3
Au (mp-81) <1 0 0> <1 0 0> 0.212 291.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.220 233.0
BaF2 (mp-1029) <1 1 1> <1 1 0> 0.233 201.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.258 116.5
Al (mp-134) <1 1 1> <1 1 0> 0.284 201.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.291 291.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.293 291.3
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.306 201.8
C (mp-66) <1 1 0> <1 0 1> 0.341 232.2
BN (mp-984) <1 1 1> <1 0 0> 0.356 233.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.367 291.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 84 63 -0 0 0
84 226 63 -0 -0 0
63 63 258 -0 -0 0
-0 -0 -0 92 0 0
0 -0 -0 0 92 -0
0 0 0 0 -0 71
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.7 -0.9 0 0 0
-1.7 5.3 -0.9 0 0 0
-0.9 -0.9 4.3 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 14.1
Shear Modulus GV
84 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Al Co
Final Energy/Atom
-5.1677 eV
Corrected Energy
-144.6970 eV
-144.6970 eV = -144.6970 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57597
  • 109470
  • 30207

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)