material

YAl3

ID:

mp-2451

DOI:

10.17188/1200126


Tags: Yttrium aluminium (1/3) Aluminum yttrium (3/1) Yttrium aluminide (1/3) 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
-0.435 eV

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

Energy Above Hull / Atom
0.002 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
3.60 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 33.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.002 232.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 33.3
C (mp-48) <0 0 1> <0 0 1> 0.005 99.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.006 33.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.014 232.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.022 199.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.028 299.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.029 299.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.029 299.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.037 232.9
BN (mp-984) <0 0 1> <0 0 1> 0.039 232.9
C (mp-66) <1 0 0> <0 0 1> 0.056 266.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.059 33.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.062 232.9
AlN (mp-661) <1 0 0> <0 0 1> 0.063 299.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.069 166.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.070 135.5
Ge (mp-32) <1 1 1> <0 0 1> 0.070 232.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.077 133.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.090 166.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.122 99.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.128 166.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.129 232.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.131 131.3
Cu (mp-30) <1 1 1> <0 0 1> 0.132 299.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.133 266.2
GaN (mp-804) <1 0 1> <0 0 1> 0.141 133.1
Mg (mp-153) <0 0 1> <0 0 1> 0.144 232.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.145 232.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.161 232.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.164 266.2
AlN (mp-661) <0 0 1> <0 0 1> 0.169 33.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.174 232.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.183 232.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.201 166.4
Au (mp-81) <1 0 0> <1 0 0> 0.205 262.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.208 266.2
InAs (mp-20305) <1 1 0> <0 0 1> 0.212 266.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.226 232.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.227 232.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.229 266.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.232 166.4
Si (mp-149) <1 1 0> <0 0 1> 0.240 166.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.254 166.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.261 166.4
C (mp-66) <1 1 0> <0 0 1> 0.264 266.2
Ag (mp-124) <1 0 0> <1 0 0> 0.269 262.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.278 133.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.288 232.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 37 49 -3 -0 0
37 117 49 3 0 0
49 49 155 -0 -0 0
-3 3 -0 68 0 0
-0 0 -0 0 68 -3
0 0 0 0 -3 40
Compliance Tensor Sij (10-12Pa-1)
10.4 -2.3 -2.6 0.6 0 0
-2.3 10.4 -2.6 -0.6 0 0
-2.6 -2.6 8.1 0 0 0
0.6 -0.6 0 14.9 0 0
0 0 0 0 14.9 1.1
0 0 0 0 1.1 25.3
Shear Modulus GV
52 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.22

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
-4.8629 eV
Corrected Energy
-58.3553 eV
-58.3553 eV = -58.3553 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 173990
  • 58217
  • 58218
  • 58219
  • 609644
  • 609658
  • 150556

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)