material

Al9Co2

ID:

mp-16488

DOI:

10.17188/1191899


Tags: Aluminium cobalt (9/2)

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
-0.326 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
3.61 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.015 116.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.033 311.4
CdS (mp-672) <0 0 1> <1 0 1> 0.040 138.0
Ag (mp-124) <1 0 0> <0 0 1> 0.057 155.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.057 194.6
MoSe2 (mp-1634) <0 0 1> <1 1 -1> 0.058 248.2
WSe2 (mp-1821) <0 0 1> <1 1 -1> 0.058 248.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.063 38.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.066 155.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.067 350.3
GaN (mp-804) <0 0 1> <0 0 1> 0.071 311.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.074 350.3
SiC (mp-11714) <1 1 1> <0 1 1> 0.077 328.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.078 38.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.078 138.0
Au (mp-81) <1 0 0> <0 0 1> 0.081 155.7
GaSe (mp-1943) <0 0 1> <1 1 -1> 0.084 165.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.085 311.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.086 311.4
CdWO4 (mp-19387) <1 0 0> <1 1 -1> 0.087 248.2
SiC (mp-11714) <0 0 1> <0 1 0> 0.089 264.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.092 264.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.092 215.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.094 311.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.095 38.9
C (mp-48) <0 0 1> <1 1 1> 0.096 173.8
Cu (mp-30) <1 1 0> <1 1 1> 0.107 260.8
C (mp-48) <1 1 0> <1 1 -1> 0.120 165.4
LaF3 (mp-905) <0 0 1> <1 0 1> 0.121 138.0
C (mp-48) <1 0 1> <0 1 1> 0.124 262.6
AlN (mp-661) <1 0 0> <1 0 -1> 0.125 63.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.127 272.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.132 207.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.133 138.0
Mg (mp-153) <0 0 1> <0 0 1> 0.144 311.4
AlN (mp-661) <0 0 1> <1 0 0> 0.162 268.7
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.165 138.0
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.168 254.5
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.169 190.9
Cu (mp-30) <1 0 0> <1 0 1> 0.174 276.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.175 155.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.179 38.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.190 207.0
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.192 138.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.193 38.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.195 311.4
SiC (mp-7631) <1 0 0> <1 0 -1> 0.195 190.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.196 350.3
SiC (mp-11714) <1 0 0> <1 0 -1> 0.199 63.6
Mg (mp-153) <1 0 1> <0 1 0> 0.211 211.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
215 57 46 0 11 0
57 212 59 0 -3 0
46 59 208 0 16 0
0 0 0 72 0 -3
11 -3 16 0 62 0
0 0 0 -3 0 83
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.2 -0.7 0 -0.8 0
-1.2 5.4 -1.3 0 0.8 0
-0.7 -1.3 5.5 0 -1.3 0
0 0 0 13.9 0 0.4
-0.8 0.8 -1.3 0 16.7 0
0 0 0 0.4 0 12.1
Shear Modulus GV
75 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Al Co
Final Energy/Atom
-4.6854 eV
Corrected Energy
-103.0795 eV
-103.0795 eV = -103.0795 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57598

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)