material

AlCo

ID:

mp-284

DOI:

10.17188/1202518


Tags: Aluminium cobalt (1/1) High pressure experimental phase Cobalt aluminium (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
FM
Formation Energy / Atom
-0.602 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
6.14 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
AlCo
Band Gap
0.033 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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%)

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]
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.002 126.6
Al (mp-134) <1 0 0> <1 0 0> 0.003 16.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 16.3
Si (mp-149) <1 1 0> <1 1 0> 0.003 126.6
Al (mp-134) <1 1 0> <1 1 0> 0.003 23.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 23.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.004 105.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.004 183.3
Cu (mp-30) <1 0 0> <1 0 0> 0.013 65.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.018 40.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.020 32.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.021 46.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.021 56.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.028 73.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.030 103.6
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.030 126.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.039 225.6
Ni (mp-23) <1 1 1> <1 0 0> 0.040 170.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.047 183.3
Ni (mp-23) <1 1 0> <1 1 0> 0.049 34.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.052 225.6
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.075 284.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.079 98.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.089 73.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.094 267.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.094 103.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.097 73.3
AlN (mp-661) <1 0 0> <1 1 1> 0.106 141.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.113 267.9
C (mp-48) <1 0 1> <1 1 0> 0.115 138.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.119 105.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.121 225.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.121 126.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.122 32.6
AlN (mp-661) <1 0 1> <1 1 0> 0.123 161.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.124 46.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.129 46.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.131 46.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.131 56.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.147 154.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.147 183.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.148 225.6
TiO2 (mp-390) <1 0 0> <1 1 0> 0.152 184.2
Te2W (mp-22693) <1 0 1> <1 0 0> 0.157 203.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.162 284.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.162 236.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.168 65.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.171 126.9
CdS (mp-672) <1 0 0> <1 0 0> 0.171 203.5
CdS (mp-672) <1 0 1> <1 1 0> 0.177 161.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
301 117 117 0 0 0
117 301 117 0 0 0
117 117 301 0 0 0
0 0 0 139 0 0
0 0 0 0 139 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.2 -1.2 0 0 0
-1.2 4.3 -1.2 0 0 0
-1.2 -1.2 4.3 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
120 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
115 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
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: Al Co
Final Energy/Atom
-6.0310 eV
Corrected Energy
-12.0620 eV
-12.0620 eV = -12.0620 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 606533
  • 187973
  • 57596
  • 606532
  • 606535
  • 657493
Submitted by
User remarks:
  • Aluminium cobalt (1/1)
  • High pressure experimental phase

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)