material

Y2AlSi2

ID:

mp-10527

DOI:

10.17188/1187180


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

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
-0.737 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
4.23 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
Immm [71]
Hall
-I 2 2
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]
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.000 258.3
Ge (mp-32) <1 1 0> <0 0 1> 0.000 47.0
GaN (mp-804) <1 1 1> <0 0 1> 0.003 305.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.004 151.0
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.004 277.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.008 258.3
GaAs (mp-2534) <1 1 0> <0 0 1> 0.010 47.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.012 93.9
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.013 55.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.013 23.5
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.019 93.9
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.020 70.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.022 187.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.028 47.0
Ni (mp-23) <1 0 0> <1 1 1> 0.029 197.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.032 187.8
WS2 (mp-224) <1 0 1> <1 0 1> 0.037 277.8
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.041 55.6
C (mp-66) <1 1 1> <0 1 0> 0.041 177.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.043 246.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.047 177.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.049 234.8
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.050 213.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.051 201.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.052 328.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.055 184.9
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.056 213.3
Mg (mp-153) <1 1 1> <0 0 1> 0.060 305.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.062 93.9
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.063 170.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.063 258.3
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.064 131.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.070 164.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.074 164.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.077 151.0
TiO2 (mp-390) <1 0 0> <1 0 1> 0.079 111.1
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.080 258.3
Ni (mp-23) <1 1 0> <0 0 1> 0.080 70.4
CdS (mp-672) <1 0 1> <0 0 1> 0.083 164.3
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.086 298.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.089 302.1
GaAs (mp-2534) <1 1 1> <0 1 1> 0.090 170.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.091 151.0
BN (mp-984) <1 0 0> <0 0 1> 0.094 328.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.102 305.2
Ge (mp-32) <1 0 0> <1 0 0> 0.113 100.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.114 222.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.123 106.7
BN (mp-984) <1 1 1> <0 0 1> 0.126 234.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.135 151.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 64 72 0 0 -0
64 170 53 0 0 -0
72 53 152 0 0 -0
0 0 0 82 -0 0
0 0 0 -0 59 0
-0 -0 -0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
23.6 -6.1 -9.1 0 0 0
-6.1 8.1 0.1 0 0 0
-9.1 0.1 10.8 0 0 0
0 0 0 12.3 0 0
0 0 0 0 16.9 0
0 0 0 0 0 17
Shear Modulus GV
55 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
1.81
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Al Si Y_sv
Final Energy/Atom
-6.2439 eV
Corrected Energy
-31.2197 eV
-31.2197 eV = -31.2197 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 92450

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)