material

YAlSi

ID:

mp-31080

DOI:

10.17188/1205407


Tags: Yttrium aluminide silicide

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
-0.632 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
4.04 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
Cmcm [63]
Hall
-C 2c 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]
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.006 321.1
Te2W (mp-22693) <0 1 0> <1 0 1> 0.012 216.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.018 63.3
NaCl (mp-22862) <1 1 0> <0 1 0> 0.023 45.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.023 22.9
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.026 206.4
TePb (mp-19717) <1 1 0> <0 1 0> 0.029 183.5
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.037 298.2
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.039 252.3
Si (mp-149) <1 1 0> <0 1 0> 0.043 252.3
Al (mp-134) <1 1 0> <0 1 0> 0.043 22.9
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.052 45.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.052 124.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.053 165.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.053 316.5
MgO (mp-1265) <1 1 0> <0 1 0> 0.057 206.4
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.076 216.3
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.077 177.0
Mg (mp-153) <1 0 1> <0 1 0> 0.078 321.1
SiC (mp-8062) <1 0 0> <1 0 1> 0.079 288.4
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.084 45.9
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.085 229.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.094 290.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.096 124.3
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.106 177.0
Ni (mp-23) <1 1 0> <0 1 0> 0.111 68.8
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.122 183.5
SiC (mp-8062) <1 1 1> <0 1 1> 0.123 331.5
LiF (mp-1138) <1 1 1> <0 1 0> 0.125 114.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.127 118.0
PbS (mp-21276) <1 1 0> <0 1 0> 0.129 206.4
InP (mp-20351) <1 0 0> <0 1 1> 0.141 142.1
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.145 331.5
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.150 275.3
SiC (mp-7631) <1 0 1> <1 1 0> 0.152 189.9
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.153 229.4
BN (mp-984) <1 0 1> <0 1 0> 0.153 183.5
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.156 252.3
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.158 275.3
AlN (mp-661) <1 0 1> <1 1 0> 0.161 126.6
Cu (mp-30) <1 1 0> <0 1 0> 0.165 206.4
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.173 298.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.173 63.3
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.179 45.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.189 63.3
CdTe (mp-406) <1 1 0> <0 1 0> 0.191 183.5
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.199 63.3
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.199 124.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.199 165.8
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.202 45.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 37 36 0 0 0
37 162 61 0 0 0
36 61 177 0 0 0
0 0 0 85 0 0
0 0 0 0 49 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
5.6 -1 -0.8 0 0 0
-1 7.3 -2.3 0 0 0
-0.8 -2.3 6.6 0 0 0
0 0 0 11.8 0 0
0 0 0 0 20.5 0
0 0 0 0 0 18
Shear Modulus GV
64 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Al Si Y_sv
Final Energy/Atom
-5.8458 eV
Corrected Energy
-35.0750 eV
-35.0750 eV = -35.0750 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 99138

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)