material

YSi2

ID:

mp-2568

DOI:

10.17188/1200881


Tags: Yttrium silicide (1/2) - HT High pressure experimental phase Yttrium silicide (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
Non-magnetic
Formation Energy / Atom
-0.532 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.037 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
4.16 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
YSi + Si
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 102.2
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 284.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 233.7
AlN (mp-661) <0 0 1> <0 0 1> 58.4
AlN (mp-661) <1 0 0> <0 0 1> 146.0
AlN (mp-661) <1 0 1> <1 0 0> 162.8
AlN (mp-661) <1 1 0> <1 0 0> 341.8
AlN (mp-661) <1 1 1> <1 0 1> 109.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 146.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 130.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 162.8
GaAs (mp-2534) <1 0 0> <1 1 0> 225.5
GaAs (mp-2534) <1 1 0> <1 1 0> 225.5
GaAs (mp-2534) <1 1 1> <0 0 1> 58.4
BaF2 (mp-1029) <1 0 0> <1 1 1> 285.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 219.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 277.5
GaN (mp-804) <0 0 1> <0 0 1> 102.2
GaN (mp-804) <1 0 0> <1 0 1> 153.1
GaN (mp-804) <1 0 1> <1 0 1> 196.8
GaN (mp-804) <1 1 0> <1 0 1> 87.5
GaN (mp-804) <1 1 1> <1 0 1> 218.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 158.8
SiO2 (mp-6930) <1 0 0> <1 1 1> 254.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 254.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 338.3
SiO2 (mp-6930) <1 1 1> <1 1 1> 158.8
KCl (mp-23193) <1 0 0> <1 1 1> 285.8
KCl (mp-23193) <1 1 0> <1 0 1> 175.0
KCl (mp-23193) <1 1 1> <0 0 1> 277.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 211.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 130.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 162.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 225.5
DyScO3 (mp-31120) <1 0 1> <1 1 1> 222.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 65.1
DyScO3 (mp-31120) <1 1 1> <1 0 1> 284.3
InAs (mp-20305) <1 0 0> <0 0 1> 306.7
InAs (mp-20305) <1 1 0> <0 0 1> 219.1
InAs (mp-20305) <1 1 1> <0 0 1> 189.9
ZnSe (mp-1190) <1 0 0> <1 1 0> 225.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 225.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 58.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 16.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 112.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 189.9
CdS (mp-672) <0 0 1> <0 0 1> 14.6
CdS (mp-672) <1 0 0> <1 0 0> 113.9
CdS (mp-672) <1 0 1> <0 0 1> 160.6
CdS (mp-672) <1 1 0> <0 0 1> 146.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 115 52 0 0 0
115 92 52 0 0 0
52 52 130 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 -12
Compliance Tensor Sij (10-12Pa-1)
-18.6 24.7 -2.4 0 0 0
24.7 -18.6 -2.4 0 0 0
-2.4 -2.4 9.6 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 -86.6
Shear Modulus GV
21 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
-48 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
-13 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
-7.23
Poisson's Ratio
0.58

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaPPt (mp-12481) 0.0105 0.000 3
CeNiAs (mp-1061766) 0.0071 0.000 3
BaLiP (mp-13277) 0.0040 0.000 3
CeCuSi (mp-22740) 0.0072 0.000 3
LaCuSi (mp-4835) 0.0104 0.000 3
HoGa2 (mp-1256) 0.0274 0.000 2
TbSi2 (mp-1535) 0.0203 0.014 2
HoSi2 (mp-1752) 0.0375 0.089 2
ErGa2 (mp-2422) 0.0157 0.000 2
DyGa2 (mp-20064) 0.0303 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Y_sv
Final Energy/Atom
-6.3030 eV
Corrected Energy
-18.9090 eV
-18.9090 eV = -18.9090 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652566
  • 658906
  • 52478
  • 652588
  • 652584
Submitted by
User remarks:
  • High pressure experimental phase
  • Yttrium silicide (1/2)

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)