material

YbSi2

ID:

mp-1671

DOI:

10.17188/1192113

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Ytterbium silicide (1/2) High pressure experimental phase

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
-0.355 eV

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

Energy Above Hull / Atom
0.058 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
6.42 g/cm3

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

Decomposes To
YbSi2
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) <1 0 0> <1 0 1> 287.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 228.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 100.1
AlN (mp-661) <0 0 1> <0 0 1> 57.2
AlN (mp-661) <1 0 0> <1 0 1> 110.5
AlN (mp-661) <1 0 1> <1 0 1> 154.7
AlN (mp-661) <1 1 0> <1 0 1> 110.5
AlN (mp-661) <1 1 1> <1 0 0> 219.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 151.7
GaAs (mp-2534) <1 1 0> <0 0 1> 228.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 286.0
GaAs (mp-2534) <1 0 0> <0 0 1> 228.8
GaAs (mp-2534) <1 1 1> <0 0 1> 57.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 357.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 271.7
GaN (mp-804) <1 0 1> <0 0 1> 214.5
GaN (mp-804) <1 1 0> <1 0 1> 287.3
GaN (mp-804) <1 1 1> <1 0 1> 154.7
GaN (mp-804) <0 0 1> <0 0 1> 171.6
GaN (mp-804) <1 0 0> <1 1 0> 145.9
SiO2 (mp-6930) <1 0 0> <1 0 1> 110.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 185.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 175.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 286.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 257.4
KCl (mp-23193) <1 0 0> <1 1 1> 292.5
KCl (mp-23193) <1 1 1> <0 0 1> 271.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 243.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 134.8
DyScO3 (mp-31120) <0 1 1> <1 0 0> 320.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 228.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 303.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 228.8
InAs (mp-20305) <1 0 0> <1 0 0> 151.7
InAs (mp-20305) <1 1 0> <0 0 1> 214.5
InAs (mp-20305) <1 1 1> <0 0 1> 271.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 114.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 228.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 57.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 16.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 84.3
CdS (mp-672) <0 0 1> <1 0 0> 118.0
CdS (mp-672) <1 0 1> <1 1 0> 204.3
CdS (mp-672) <1 1 0> <1 1 0> 204.3
LiF (mp-1138) <1 1 0> <0 0 1> 114.4
CdS (mp-672) <1 0 0> <1 1 0> 29.2
CdS (mp-672) <1 1 1> <1 1 1> 260.0
LiF (mp-1138) <1 0 0> <1 0 0> 16.9
LiF (mp-1138) <1 1 1> <0 0 1> 271.7
Te2W (mp-22693) <0 1 1> <1 0 0> 286.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 104 32 0 0 0
104 57 32 0 0 0
32 32 78 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 -24
Compliance Tensor Sij (10-12Pa-1)
-6.9 14.2 -3 0 0 0
14.2 -6.9 -3 0 0 0
-3 -3 15.1 0 0 0
0 0 0 19.5 0 0
0 0 0 0 19.5 0
0 0 0 0 0 -42.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
-403 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
-193 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
-5.16
Poisson's Ratio
-12.63

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaPAu (mp-985439) 0.0246 0.000 3
YHSe (mp-28797) 0.0071 0.000 3
HoHSe (mp-24012) 0.0070 0.000 3
BaLiP (mp-10615) 0.0003 0.033 3
EuCuP (mp-21373) 0.0116 0.000 3
CaGa2 (mp-992) 0.0001 0.036 2
CrB2 (mp-1061685) 0.0108 0.071 2
CrB2 (mp-374) 0.0152 0.070 2
PrGa2 (mp-668) 0.0349 0.000 2
LaGa2 (mp-19839) 0.0293 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 Yb_2
Final Energy/Atom
-4.4812 eV
Corrected Energy
-13.4435 eV
-13.4435 eV = -13.4435 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652598
  • 652601
  • 20252
  • 652603
Submitted by
User remarks:
  • Ytterbium silicide (1/2)
  • High pressure experimental phase

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)