material

Y2Al

ID:

mp-11230

DOI:

10.17188/1187654


Tags: Aluminum yttrium (1/2)

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
-0.313 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
4.24 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
GaSe (mp-1943) <1 1 1> <0 0 1> 0.005 236.6
Ag (mp-124) <1 1 1> <0 0 1> 0.010 270.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.013 188.1
Au (mp-81) <1 1 1> <0 0 1> 0.013 270.3
Cu (mp-30) <1 0 0> <0 0 1> 0.016 236.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.017 101.4
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.027 194.2
Te2W (mp-22693) <0 0 1> <0 1 1> 0.030 177.5
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.030 177.5
Mg (mp-153) <1 0 0> <1 0 0> 0.044 250.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.044 304.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 304.1
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.046 202.8
GaN (mp-804) <1 1 1> <0 0 1> 0.048 304.1
CdS (mp-672) <1 0 1> <0 1 1> 0.054 295.8
GaSe (mp-1943) <1 1 0> <0 0 1> 0.054 236.6
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.054 258.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.061 236.6
Ge (mp-32) <1 1 0> <1 0 0> 0.064 188.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.064 237.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.066 169.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.066 188.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.069 188.1
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.072 145.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.073 317.2
GaAs (mp-2534) <1 1 0> <1 0 0> 0.079 188.1
C (mp-66) <1 1 0> <0 1 0> 0.082 145.6
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.088 158.6
C (mp-66) <1 1 1> <0 1 1> 0.091 177.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.092 62.7
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.094 258.6
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.095 177.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.098 188.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.102 62.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.104 101.4
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.104 242.7
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.105 295.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.105 79.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.112 213.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.112 236.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.113 304.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.124 337.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.124 125.4
Si (mp-149) <1 1 0> <1 0 0> 0.130 125.4
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.131 125.4
BN (mp-984) <1 0 0> <1 1 1> 0.136 172.4
Ni (mp-23) <1 1 1> <0 1 0> 0.143 339.8
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.150 317.2
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.158 188.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.161 202.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 28 33 0 0 0
28 92 49 0 0 0
33 49 96 0 0 0
0 0 0 36 0 0
0 0 0 0 40 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
13.5 -2.4 -3.4 0 0 0
-2.4 15.3 -6.9 0 0 0
-3.4 -6.9 15.1 0 0 0
0 0 0 27.7 0 0
0 0 0 0 25.3 0
0 0 0 0 0 45.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Al Y_sv
Final Energy/Atom
-5.8741 eV
Corrected Energy
-70.4895 eV
-70.4895 eV = -70.4895 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58211

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)