material

YAl3

ID:

mp-11231

DOI:

10.17188/1187655


Tags: Aluminum yttrium (3/1) - HT

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
-0.416 eV

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

Energy Above Hull / Atom
0.021 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
3.64 g/cm3

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

Decomposes To
YAl3
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
Pm3m [221]
Hall
-P 4 2 3
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]
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 231.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 163.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 94.4
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.003 125.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.003 102.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.003 72.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.003 282.6
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.003 272.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.004 31.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.004 25.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 18.2
Ge (mp-32) <1 1 0> <1 1 0> 0.005 282.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 72.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.012 94.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.022 205.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.022 145.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.031 282.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.031 154.1
Mg (mp-153) <1 1 0> <1 1 0> 0.037 231.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.039 51.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.039 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.039 145.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.041 163.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.051 163.5
C (mp-48) <0 0 1> <1 0 0> 0.055 127.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.057 125.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.058 125.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.058 282.6
GaN (mp-804) <1 1 0> <1 1 0> 0.060 231.2
Al (mp-134) <1 1 0> <1 1 0> 0.061 205.5
Al (mp-134) <1 0 0> <1 0 0> 0.061 145.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.073 163.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.081 346.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.083 218.0
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.084 346.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.091 179.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.095 272.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.096 77.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.109 231.2
C (mp-48) <1 1 1> <1 0 0> 0.137 199.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.143 345.2
Ge (mp-32) <1 0 0> <1 0 0> 0.144 163.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.150 51.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.150 72.7
C (mp-66) <1 0 0> <1 0 0> 0.150 163.5
Ni (mp-23) <1 1 0> <1 1 0> 0.152 51.4
CdS (mp-672) <1 0 0> <1 0 0> 0.157 145.3
GaN (mp-804) <0 0 1> <1 1 0> 0.165 179.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.172 220.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.211 220.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 34 34 0 0 0
34 161 34 0 0 0
34 34 161 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
6.7 -1.2 -1.2 0 0 0
-1.2 6.7 -1.2 0 0 0
-1.2 -1.2 6.7 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 16.1
Shear Modulus GV
63 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Y_sv
Final Energy/Atom
-4.8437 eV
Corrected Energy
-19.3748 eV
-19.3748 eV = -19.3748 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58216

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)