material

YAlNi

ID:

mp-13095

DOI:

10.17188/1189380


Tags: Aluminium nickel yttrium (1/1/1)

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
-0.599 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
5.29 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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 167.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 167.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.002 125.8
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.003 218.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.004 125.8
Au (mp-81) <1 1 0> <1 0 0> 0.005 245.4
Ag (mp-124) <1 1 0> <1 0 0> 0.006 245.4
Cu (mp-30) <1 1 1> <0 0 1> 0.006 293.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 167.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.011 250.1
Mg (mp-153) <0 0 1> <0 0 1> 0.015 167.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.026 330.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.026 218.2
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.029 188.9
CdS (mp-672) <0 0 1> <0 0 1> 0.032 293.5
InP (mp-20351) <1 0 0> <1 1 0> 0.038 141.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.042 293.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.044 125.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.044 125.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.049 218.2
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.053 250.1
BN (mp-984) <0 0 1> <0 0 1> 0.057 167.7
AlN (mp-661) <1 1 1> <1 1 1> 0.062 315.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.064 188.9
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.064 189.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.065 330.6
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.065 236.2
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.069 188.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.070 63.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.080 245.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.080 272.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.087 109.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.094 218.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.100 167.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.105 218.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.108 141.7
Mg (mp-153) <1 1 0> <1 1 1> 0.109 315.8
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.112 188.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.115 283.4
GaN (mp-804) <0 0 1> <0 0 1> 0.116 167.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.117 218.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.117 293.5
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.118 335.4
Al (mp-134) <1 1 0> <1 0 0> 0.135 136.3
Mg (mp-153) <1 0 1> <0 0 1> 0.142 209.6
GaSe (mp-1943) <1 0 0> <1 0 0> 0.144 136.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.149 293.5
CdS (mp-672) <1 1 0> <0 0 1> 0.156 251.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.159 293.5
GaN (mp-804) <1 0 0> <1 0 0> 0.160 218.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 56 92 0 0 0
56 126 92 0 0 0
92 92 106 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
30.2 16 -40.1 0 0 0
16 30.2 -40.1 0 0 0
-40.1 -40.1 79.3 0 0 0
0 0 0 17.8 0 0
0 0 0 0 17.8 0
0 0 0 0 0 28.5
Shear Modulus GV
37 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
7.57
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv Y_sv
Final Energy/Atom
-5.9297 eV
Corrected Energy
-53.3677 eV
-53.3677 eV = -53.3677 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608947
  • 608957
  • 160935

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)