material

YAl

ID:

mp-11229

DOI:

10.17188/1187652


Tags: Aluminum yttrium (1/1) - HT Aluminium yttrium (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
Unknown
Formation Energy / Atom
-0.417 eV

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

Energy Above Hull / Atom
0.005 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
4.10 g/cm3

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

Decomposes To
Y2Al + YAl2
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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 65.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 157.6
Ag (mp-124) <1 1 0> <1 1 0> 0.001 73.5
Ag (mp-124) <1 1 1> <1 1 1> 0.001 90.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 325.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.005 157.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.006 65.0
Al (mp-134) <1 0 0> <1 0 0> 0.007 65.0
Au (mp-81) <1 1 0> <1 1 0> 0.008 73.5
Au (mp-81) <1 1 1> <1 1 1> 0.009 90.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.009 208.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.011 52.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.015 128.7
Cu (mp-30) <1 0 0> <1 0 0> 0.018 13.0
Cu (mp-30) <1 1 0> <1 1 0> 0.021 18.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.021 55.2
CdS (mp-672) <1 0 0> <1 1 0> 0.022 202.3
Cu (mp-30) <1 1 1> <1 1 1> 0.022 22.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.022 67.6
AlN (mp-661) <1 0 1> <1 0 0> 0.028 195.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.029 67.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.029 67.6
GaSe (mp-1943) <1 0 0> <1 0 0> 0.033 273.0
CdS (mp-672) <1 1 1> <1 0 0> 0.035 52.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.036 195.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.043 55.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.045 67.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.047 117.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.050 325.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.054 202.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.062 55.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.065 55.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.067 331.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.069 67.6
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.075 292.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.078 55.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.081 325.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.087 165.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.088 55.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.088 65.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.090 91.0
LaF3 (mp-905) <1 0 1> <1 0 0> 0.090 208.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.092 67.6
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.094 221.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.106 65.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.107 65.0
Te2W (mp-22693) <1 1 0> <1 1 0> 0.112 110.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.114 286.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.114 234.0
NaCl (mp-22862) <1 1 0> <1 0 0> 0.124 325.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 56 56 0 0 0
56 82 56 0 0 0
56 56 82 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
27 -11 -11 0 0 0
-11 27 -11 0 0 0
-11 -11 27 0 0 0
0 0 0 15.4 0 0
0 0 0 0 15.4 0
0 0 0 0 0 15.4
Shear Modulus GV
44 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
3.75
Poisson's Ratio
0.27

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
-5.5252 eV
Corrected Energy
-11.0503 eV
-11.0503 eV = -11.0503 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58210
  • 181158

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)