material

Y(AlSi)2

ID:

mp-10435

DOI:

10.17188/1187118


Tags: Yttrium aluminium silicide (1/2/2)

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
-0.378 eV

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

Energy Above Hull / Atom
0.009 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
3.28 g/cm3

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

Decomposes To
Y2Al3Si2 + Al + Si
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
P3m1 [164]
Hall
-P 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]
CdS (mp-672) <1 1 1> <0 0 1> 0.000 260.9
Mg (mp-153) <0 0 1> <0 0 1> 0.000 61.4
InP (mp-20351) <1 1 1> <0 0 1> 0.001 61.4
CdS (mp-672) <0 0 1> <0 0 1> 0.001 15.3
C (mp-66) <1 1 1> <0 0 1> 0.002 199.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.004 184.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.004 199.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.005 107.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 107.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.008 107.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.008 199.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.010 107.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.013 199.5
BN (mp-984) <1 0 1> <1 0 0> 0.015 221.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.015 199.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.015 61.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.015 61.4
ZnO (mp-2133) <1 1 0> <1 1 1> 0.021 151.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.029 199.5
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.034 291.6
Mg (mp-153) <1 1 1> <1 0 0> 0.036 332.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.036 332.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.042 15.3
Mg (mp-153) <1 1 0> <0 0 1> 0.046 230.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.052 199.5
C (mp-48) <1 0 0> <1 0 0> 0.055 193.8
Au (mp-81) <1 0 0> <0 0 1> 0.059 122.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.059 138.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.059 230.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.060 249.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.060 332.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.061 239.7
BN (mp-984) <0 0 1> <0 0 1> 0.062 138.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.067 184.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.068 184.2
Te2W (mp-22693) <1 1 1> <0 0 1> 0.077 230.2
Si (mp-149) <1 0 0> <1 0 0> 0.079 332.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.083 46.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.084 332.2
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.089 143.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.092 199.5
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.096 221.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.096 199.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.097 304.5
InP (mp-20351) <1 0 0> <0 0 1> 0.098 245.6
Au (mp-81) <1 1 0> <0 0 1> 0.098 122.8
Ag (mp-124) <1 1 0> <0 0 1> 0.099 122.8
MgO (mp-1265) <1 1 0> <1 0 1> 0.105 126.6
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.113 158.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.113 230.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 50 54 16 0 0
50 123 54 -16 -0 0
54 54 128 -0 0 0
16 -16 -0 55 0 -0
0 -0 0 0 55 16
0 0 0 -0 16 36
Compliance Tensor Sij (10-12Pa-1)
11.8 -4 -3.3 -4.7 0 0
-4 11.8 -3.3 4.7 0 0
-3.3 -3.3 10.6 0 0 0
-4.7 4.7 0 21.1 0 0
0 0 0 0 21.1 -9.5
0 0 0 0 -9.5 31.7
Shear Modulus GV
44 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Al Si Y_sv
Final Energy/Atom
-5.3406 eV
Corrected Energy
-26.7031 eV
-26.7031 eV = -26.7031 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 89550

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)