material

YSiAu

ID:

mp-9025

DOI:

10.17188/1312925


Tags: Yttrium gold 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
-0.826 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
8.38 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 211.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 211.3
Mg (mp-153) <0 0 1> <0 0 1> 0.008 113.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.015 229.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.018 260.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.029 211.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.032 211.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.034 211.3
Al (mp-134) <1 1 1> <0 0 1> 0.041 113.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.042 65.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.047 113.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.048 113.8
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.064 295.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.066 65.0
BN (mp-984) <0 0 1> <0 0 1> 0.071 16.3
Ni (mp-23) <1 0 0> <0 0 1> 0.075 260.1
GaAs (mp-2534) <1 0 0> <1 0 1> 0.076 295.5
BN (mp-984) <1 0 0> <1 1 0> 0.076 57.5
BN (mp-984) <1 0 1> <1 1 1> 0.078 59.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.082 195.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.089 232.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.089 195.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.093 332.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.103 113.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.105 276.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.106 260.1
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.108 119.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.118 243.8
Ge (mp-32) <1 0 0> <1 0 1> 0.119 295.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.125 195.1
SiC (mp-11714) <1 1 1> <1 0 1> 0.126 110.8
Au (mp-81) <1 0 0> <1 1 0> 0.140 229.8
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.141 258.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.151 308.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.159 243.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.174 195.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.177 331.7
C (mp-48) <1 1 0> <1 0 0> 0.181 33.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.182 308.9
C (mp-48) <1 0 0> <1 1 0> 0.182 57.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.195 364.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.206 57.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.208 113.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.215 114.9
Ag (mp-124) <1 0 0> <1 1 0> 0.230 229.8
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.231 227.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.235 113.8
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.235 179.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.240 146.3
Ni (mp-23) <1 1 1> <0 0 1> 0.245 65.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 81 74 0 0 0
81 196 74 0 0 0
74 74 83 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
7.8 -0.8 -6.2 0 0 0
-0.8 7.8 -6.2 0 0 0
-6.2 -6.2 23.1 0 0 0
0 0 0 19.7 0 0
0 0 0 0 19.7 0
0 0 0 0 0 17.3
Shear Modulus GV
48 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
1.35
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Si Y_sv Au
Final Energy/Atom
-5.8819 eV
Corrected Energy
-35.2913 eV
-35.2913 eV = -35.2913 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72000

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)