material

Y2(Al3Co)3

ID:

mp-11486

DOI:

10.17188/1187997


Tags: Aluminum cobalt yttrium (9/3/2)

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
-0.563 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
4.47 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.024 278.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.039 137.8
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.058 117.8
Mg (mp-153) <1 0 1> <1 0 1> 0.059 152.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.061 152.2
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.074 208.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.076 285.1
C (mp-48) <0 0 1> <0 0 1> 0.076 95.0
MgO (mp-1265) <1 1 0> <1 0 1> 0.078 152.2
GaN (mp-804) <0 0 1> <0 0 1> 0.102 285.1
GaN (mp-804) <1 0 1> <1 0 1> 0.123 152.2
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.134 208.9
AlN (mp-661) <1 0 0> <0 1 0> 0.140 139.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.170 95.0
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.234 208.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.237 95.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.238 137.8
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.273 278.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.278 237.7
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.286 167.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.304 285.1
SiC (mp-11714) <1 0 0> <0 1 0> 0.318 278.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.430 95.0
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.478 208.9
AlN (mp-661) <1 0 1> <0 0 1> 0.479 285.1
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.512 278.5
BN (mp-984) <1 0 0> <0 1 1> 0.530 117.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.538 285.1
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.584 117.8
CdS (mp-672) <1 1 1> <0 1 0> 0.733 208.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.789 285.1
LaF3 (mp-905) <1 0 1> <0 0 1> 0.793 285.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.794 237.7
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.797 278.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.869 137.8
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.924 235.6
SiC (mp-7631) <1 1 0> <0 1 1> 0.931 235.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.939 237.7
BN (mp-984) <0 0 1> <0 1 0> 0.961 278.5
LaF3 (mp-905) <1 0 0> <0 1 0> 1.125 278.5
MgO (mp-1265) <1 0 0> <0 1 1> 1.140 235.6
GaTe (mp-542812) <0 0 1> <1 0 0> 1.287 237.7
BN (mp-984) <1 1 0> <1 1 1> 1.324 167.4
CdS (mp-672) <1 1 0> <0 1 0> 1.344 208.9
LaF3 (mp-905) <0 0 1> <0 0 1> 1.396 95.0
Te2W (mp-22693) <1 1 0> <0 1 1> 1.907 117.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
187 45 63 0 0 0
45 227 75 0 0 0
63 75 215 0 0 0
0 0 0 68 0 0
0 0 0 0 82 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
6 -0.7 -1.5 0 0 0
-0.7 5.1 -1.6 0 0 0
-1.5 -1.6 5.6 0 0 0
0 0 0 14.8 0 0
0 0 0 0 12.2 0
0 0 0 0 0 12.1
Shear Modulus GV
76 GPa
Bulk Modulus KV
111 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Al Co Y_sv
Final Energy/Atom
-5.4198 eV
Corrected Energy
-151.7539 eV
-151.7539 eV = -151.7539 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104653

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)