material

Y2Al3Si2

ID:

mp-9177

DOI:

10.17188/1313031


Tags: Yttrium aluminium silicide (2/3/2)

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
-0.552 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
3.89 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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%)

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) <1 1 0> <1 0 -1> 0.003 313.4
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.004 213.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.020 322.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.020 242.0
C (mp-48) <1 0 1> <1 0 -1> 0.023 179.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.045 289.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.048 188.2
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.057 295.8
Si (mp-149) <1 1 0> <1 0 0> 0.058 295.8
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.061 213.7
InSb (mp-20012) <1 1 0> <1 0 0> 0.065 188.2
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.066 312.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.067 165.2
WS2 (mp-224) <1 1 1> <1 0 -1> 0.070 313.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.076 295.8
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.077 312.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.077 320.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.079 188.2
C (mp-66) <1 0 0> <0 0 1> 0.079 206.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.082 188.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.087 160.3
SiC (mp-8062) <1 0 0> <1 1 0> 0.103 286.6
TiO2 (mp-390) <0 0 1> <0 1 1> 0.104 234.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.116 206.5
Al (mp-134) <1 1 0> <1 0 1> 0.119 160.3
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.130 286.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.131 161.3
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> 0.135 223.9
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.136 312.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.138 123.9
Cu (mp-30) <1 0 0> <0 0 1> 0.138 206.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.138 165.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.139 242.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.140 242.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.142 165.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.142 161.3
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.143 322.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.150 80.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.161 80.7
C (mp-48) <1 1 0> <1 0 0> 0.166 295.8
GaN (mp-804) <1 1 1> <1 0 0> 0.169 242.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 -1> 0.172 240.3
Ni (mp-23) <1 0 0> <0 1 1> 0.176 234.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.189 80.7
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.189 255.7
Al (mp-134) <1 0 0> <1 0 0> 0.192 80.7
GaSe (mp-1943) <0 0 1> <0 1 0> 0.199 199.3
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.199 199.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.199 134.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.204 295.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 49 30 0 -1 0
49 159 60 0 6 0
30 60 155 0 4 0
0 0 0 82 0 5
-1 6 4 0 64 0
0 0 0 5 0 64
Compliance Tensor Sij (10-12Pa-1)
6 -1.7 -0.5 0 0.3 0
-1.7 7.9 -2.7 0 -0.5 0
-0.5 -2.7 7.6 0 -0.3 0
0 0 0 12.2 0 -0.9
0.3 -0.5 -0.3 0 15.7 0
0 0 0 -0.9 0 15.6
Shear Modulus GV
66 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Al Si Y_sv
Final Energy/Atom
-5.5565 eV
Corrected Energy
-38.8958 eV
-38.8958 eV = -38.8958 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75228

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)