material

YAl2

ID:

mp-2322

DOI:

10.17188/1199338


Tags: Aluminum yttrium (2/1) Aluminium yttrium (2/1)

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
Unknown
Formation Energy / Atom
-0.531 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
3.88 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 107.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 310.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.002 107.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.002 62.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.003 107.6
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.004 107.6
CdS (mp-672) <0 0 1> <1 1 1> 0.005 107.6
Ag (mp-124) <1 0 0> <1 0 0> 0.007 310.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 248.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.009 310.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.011 87.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.011 62.1
CsI (mp-614603) <1 1 1> <1 1 1> 0.020 107.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.020 87.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.020 248.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.020 62.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.021 310.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.045 310.6
Au (mp-81) <1 0 0> <1 0 0> 0.046 310.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.054 248.5
Ni (mp-23) <1 0 0> <1 0 0> 0.057 62.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.064 107.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.096 175.7
Mg (mp-153) <1 0 0> <1 0 0> 0.105 248.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.110 263.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.119 310.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.136 87.8
C (mp-48) <1 0 0> <1 1 0> 0.137 175.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.140 310.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.156 263.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.161 62.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.161 310.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.186 310.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.194 263.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.260 87.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.266 62.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.268 62.1
Ag (mp-124) <1 1 0> <1 1 0> 0.301 263.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.356 87.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.361 310.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.368 62.1
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.382 107.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.383 62.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.390 87.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.402 186.3
CdS (mp-672) <1 0 0> <1 0 0> 0.415 310.6
GaN (mp-804) <1 0 0> <1 0 0> 0.438 248.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.444 263.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.448 87.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.451 186.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
171 34 34 0 0 0
34 171 34 0 0 0
34 34 171 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
6.3 -1 -1 0 0 0
-1 6.3 -1 0 0 0
-1 -1 6.3 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 17.9
Shear Modulus GV
61 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Y_sv
Final Energy/Atom
-5.1862 eV
Corrected Energy
-31.1171 eV
-31.1171 eV = -31.1171 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609664
  • 609665
  • 58213
  • 58214
  • 609660
  • 609655
  • 609638
  • 609629
  • 609649
  • 609653
  • 609654
  • 609645
  • 609656
  • 609647
  • 609628
  • 609661
  • 609662

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)