material

Y(SiAu)2

ID:

mp-570452

DOI:

10.17188/1275712


Tags: Yttrium gold 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
Non-magnetic
Formation Energy / Atom
-0.559 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
9.54 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.000 72.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.004 164.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.007 145.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.008 218.6
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.015 273.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.017 255.1
GaN (mp-804) <0 0 1> <1 0 1> 0.020 142.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.021 164.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.021 18.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.026 72.9
Al (mp-134) <1 0 0> <0 0 1> 0.037 145.8
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.047 323.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.047 164.0
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.048 323.9
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.049 333.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.050 127.5
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.060 323.9
Cu (mp-30) <1 1 0> <1 1 0> 0.063 186.5
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.067 194.3
C (mp-48) <0 0 1> <0 0 1> 0.079 127.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.081 62.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.083 36.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.085 145.8
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.093 237.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.096 131.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.103 164.0
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.109 186.5
Ge (mp-32) <1 0 0> <0 0 1> 0.112 164.0
C (mp-66) <1 0 0> <0 0 1> 0.119 164.0
Te2W (mp-22693) <0 0 1> <0 0 1> 0.119 291.5
WS2 (mp-224) <0 0 1> <1 0 1> 0.123 142.7
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.124 142.7
C (mp-48) <1 1 0> <1 0 0> 0.133 131.9
GaSb (mp-1156) <1 1 0> <1 1 1> 0.134 323.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.137 131.9
MgO (mp-1265) <1 1 1> <1 1 0> 0.138 62.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.148 218.6
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.156 194.3
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.161 333.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.163 346.2
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.164 307.7
ZnO (mp-2133) <1 0 0> <1 0 1> 0.166 190.3
CdS (mp-672) <1 0 1> <1 0 0> 0.169 131.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.171 291.5
PbSe (mp-2201) <1 1 0> <1 1 1> 0.190 323.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.193 346.2
Mg (mp-153) <1 0 1> <1 1 0> 0.194 248.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.201 62.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.203 255.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.206 131.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 60 98 -0 0 0
60 177 98 -0 0 0
98 98 188 0 0 0
-0 -0 0 57 0 0
0 0 0 0 57 -0
0 0 0 0 -0 28
Compliance Tensor Sij (10-12Pa-1)
8 -0.6 -3.8 0 0 0
-0.6 8 -3.8 0 0 0
-3.8 -3.8 9.3 0 0 0
0 0 0 17.5 0 0
0 0 0 0 17.5 0
0 0 0 0 0 35.7
Shear Modulus GV
48 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Y_sv Si Au
Final Energy/Atom
-5.3328 eV
Corrected Energy
-26.6642 eV
-26.6642 eV = -26.6642 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55943

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)