material

AlCoO3

ID:

mp-776216

DOI:

10.17188/1304187


Material Details

Final Magnetic Moment
6.000 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
-2.291 eV

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

Energy Above Hull / Atom
0.096 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
4.77 g/cm3

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

Decomposes To
CoO2 + Co3O4 + Al2O3
Band Gap
0.798 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TeO2 (mp-2125) <1 0 1> <0 1 -1> 0.009 232.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.010 151.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.011 295.1
InP (mp-20351) <1 1 0> <0 0 1> 0.014 249.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 1 0> 0.017 151.2
GaN (mp-804) <1 0 0> <0 1 0> 0.019 50.4
Ag (mp-124) <1 0 0> <0 0 1> 0.027 104.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.028 187.1
SiC (mp-11714) <0 0 1> <0 1 -1> 0.030 116.3
SiC (mp-7631) <0 0 1> <0 1 -1> 0.030 116.3
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.031 126.0
SiC (mp-8062) <1 1 1> <0 1 -1> 0.031 232.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.031 270.3
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.032 126.0
Au (mp-81) <1 0 0> <0 0 1> 0.033 104.0
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.035 252.1
SiC (mp-11714) <1 0 0> <1 -1 1> 0.035 158.5
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.039 199.7
Au (mp-81) <1 1 1> <0 1 0> 0.043 151.2
BaTiO3 (mp-5986) <1 0 1> <1 -1 -1> 0.044 70.6
Cu (mp-30) <1 1 1> <0 1 0> 0.044 226.9
C (mp-48) <1 1 0> <1 -1 1> 0.045 132.0
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.046 289.9
SiO2 (mp-6930) <1 1 1> <1 -1 -1> 0.046 105.9
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.047 239.6
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.047 277.2
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.048 173.2
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.048 204.3
Ag (mp-124) <1 1 1> <0 1 0> 0.051 151.2
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.051 159.7
ZnO (mp-2133) <0 0 1> <1 0 1> 0.054 138.6
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.055 159.7
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.055 159.7
Te2W (mp-22693) <1 1 0> <0 1 0> 0.055 226.9
Ga2O3 (mp-886) <1 1 -1> <1 1 1> 0.055 163.6
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.057 226.9
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.059 316.3
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.059 138.6
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.060 138.6
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.062 270.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.062 272.4
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.063 138.6
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.065 237.2
BN (mp-984) <1 0 0> <1 0 0> 0.067 136.2
Mg (mp-153) <1 0 0> <0 1 0> 0.067 50.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.068 204.3
SiC (mp-11714) <1 0 1> <1 1 -1> 0.069 225.7
SiC (mp-7631) <1 1 0> <0 1 -1> 0.069 162.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.069 249.5
Ni (mp-23) <1 0 0> <0 0 1> 0.069 62.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 62 39 -1 -0 -16
62 165 45 -35 -13 -20
39 45 173 -21 -8 12
-1 -35 -21 42 1 -3
-0 -13 -8 1 31 -10
-16 -20 12 -3 -10 38
Compliance Tensor Sij (10-12Pa-1)
10.9 -4.2 -2.1 -4.2 -1.3 2.5
-4.2 11.1 -1 9.1 6.3 6.5
-2.1 -1 7 2.4 0.3 -3.4
-4.2 9.1 2.4 32.9 5.1 5.9
-1.3 6.3 0.3 5.1 39.3 12.9
2.5 6.5 -3.4 5.9 12.9 35.3
Shear Modulus GV
43 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
1.99
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi3OF5 (mp-765553) 0.2145 0.088 4
Li3Co5OF11 (mp-763994) 0.2642 0.051 4
Li3Ni5OF11 (mp-766724) 0.2923 0.054 4
Li2Ni4OF8 (mp-766659) 0.2917 0.073 4
Li3Fe5OF11 (mp-779353) 0.1893 0.049 4
V2O3 (mp-849288) 0.4592 0.033 2
V2O3 (mp-715514) 0.4599 0.013 2
Fe2O3 (mp-777192) 0.3946 0.143 2
Al2O3 (mp-776490) 0.4714 0.048 2
Fe2O3 (mp-715276) 0.3900 0.056 2
MnAlO3 (mp-774250) 0.3329 0.055 3
Ti2Fe4O9 (mp-691136) 0.3196 0.097 3
Al3CrO6 (mp-762236) 0.3344 0.014 3
TiVO3 (mp-765812) 0.2518 0.025 3
V11NiO18 (mp-767951) 0.3180 0.035 3
LaMgFeAgO6 (mvc-8987) 0.5115 0.080 5
LaZnFeAgO6 (mvc-9045) 0.5299 0.099 5
LaMgTaCrO6 (mvc-9892) 0.5935 0.113 5
Sr2AlGaNi2O7 (mvc-377) 0.5911 0.147 5
Li4MnV2WO12 (mp-773239) 0.5676 0.091 5
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Al Co O
Final Energy/Atom
-6.6281 eV
Corrected Energy
-74.2426 eV
-74.2426 eV = -66.2808 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)