material

YSi2

ID:

mp-12769

DOI:

10.17188/1189176


Tags: Yttrium silicide (1/2) - HT

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
-0.539 eV

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

Energy Above Hull / Atom
0.028 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
4.14 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 31.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.001 77.4
Au (mp-81) <1 0 0> <0 0 1> 0.001 139.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 77.4
GaN (mp-804) <0 0 1> <0 0 1> 0.003 170.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.005 61.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.005 77.4
C (mp-48) <1 1 1> <1 0 0> 0.007 236.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.009 250.8
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.011 255.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.017 61.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.018 278.8
Ag (mp-124) <1 0 0> <0 0 1> 0.025 139.4
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.025 250.8
Ni (mp-23) <1 0 0> <0 0 1> 0.026 61.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.028 250.8
BN (mp-984) <1 0 1> <0 0 1> 0.036 201.3
AlN (mp-661) <1 0 1> <1 0 0> 0.042 177.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.043 232.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.050 77.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.070 295.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.075 216.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.082 139.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.084 83.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.085 77.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.089 216.8
C (mp-48) <1 1 0> <1 0 0> 0.093 236.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.095 61.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.101 77.4
Mg (mp-153) <1 0 1> <0 0 1> 0.101 263.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.112 236.5
GaP (mp-2490) <1 1 0> <0 0 1> 0.113 216.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.117 46.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.133 201.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.133 118.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.136 177.3
Mg (mp-153) <1 0 0> <0 0 1> 0.139 232.3
CdS (mp-672) <1 1 0> <1 0 0> 0.140 295.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.151 309.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.153 236.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.156 278.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.157 309.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.166 170.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.167 170.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.170 232.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.173 154.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.174 185.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.175 232.3
Si (mp-149) <1 1 1> <0 0 1> 0.175 154.9
GaN (mp-804) <1 1 0> <0 0 1> 0.183 356.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 79 70 0 0 0
79 116 70 0 0 0
70 70 99 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
19 -8.4 -7.6 0 0 0
-8.4 19 -7.6 0 0 0
-7.6 -7.6 21 0 0 0
0 0 0 45.7 0 0
0 0 0 0 45.7 0
0 0 0 0 0 14.9
Shear Modulus GV
29 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Si Y_sv
Final Energy/Atom
-6.3120 eV
Corrected Energy
-37.8722 eV
-37.8722 eV = -37.8722 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150662

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)