material

YAl3

ID:

mp-865527

DOI:

10.17188/1310806


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
Non-magnetic
Formation Energy / Atom
-0.437 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
3.57 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 136.4
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.001 304.0
BN (mp-984) <0 0 1> <0 0 1> 0.002 136.4
TePb (mp-19717) <1 0 0> <1 1 0> 0.007 302.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.008 136.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.009 238.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.009 238.6
AlN (mp-661) <0 0 1> <0 0 1> 0.014 34.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.014 238.6
Si (mp-149) <1 0 0> <0 0 1> 0.015 238.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.018 170.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.024 170.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.026 151.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.026 238.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.032 102.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.035 251.7
Cu (mp-30) <1 0 0> <0 0 1> 0.036 272.7
C (mp-48) <1 0 0> <1 0 1> 0.042 134.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.045 170.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.045 302.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.046 251.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.047 116.2
CdS (mp-672) <1 0 1> <1 0 0> 0.051 290.6
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.061 60.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.061 116.2
Te2W (mp-22693) <1 0 0> <1 0 0> 0.061 290.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.062 116.2
CdS (mp-672) <0 0 1> <0 0 1> 0.062 136.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.065 136.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.067 170.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.067 136.4
C (mp-66) <1 1 0> <0 0 1> 0.069 272.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.069 116.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.070 87.2
Si (mp-149) <1 1 0> <0 0 1> 0.071 170.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.074 170.5
GaN (mp-804) <0 0 1> <0 0 1> 0.089 238.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.095 170.5
C (mp-48) <1 1 0> <1 0 1> 0.095 134.4
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.097 121.6
SiC (mp-7631) <0 0 1> <1 0 1> 0.100 134.4
SiC (mp-11714) <0 0 1> <1 0 1> 0.106 134.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.112 116.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.115 136.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.123 116.2
Mg (mp-153) <1 1 1> <0 0 1> 0.125 238.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.128 238.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.131 232.5
C (mp-66) <1 0 0> <0 0 1> 0.135 272.7
SiC (mp-8062) <1 0 0> <1 0 1> 0.137 134.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 58 45 0 0 0
58 97 45 0 0 0
45 45 164 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
16.5 -8.9 -2.1 0 0 0
-8.9 16.5 -2.1 0 0 0
-2.1 -2.1 7.3 0 0 0
0 0 0 14.3 0 0
0 0 0 0 14.3 0
0 0 0 0 0 50.7
Shear Modulus GV
46 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
1.95
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Y_sv Al
Final Energy/Atom
-4.8647 eV
Corrected Energy
-38.9175 eV
-38.9175 eV = -38.9175 eV (uncorrected energy)

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)