material

LiYSi

ID:

mp-14208

DOI:

10.17188/1190556


Tags: Lithium yttrium silicide (1/1/1)

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
-0.613 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
3.41 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
P62m [189]
Hall
P 6 2
Point Group
6m2
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%)

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]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 171.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.003 309.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.003 309.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 299.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.005 171.2
GaN (mp-804) <0 0 1> <0 0 1> 0.015 171.2
InP (mp-20351) <1 0 0> <1 0 0> 0.018 178.4
InP (mp-20351) <1 1 1> <1 1 0> 0.018 309.0
Mg (mp-153) <0 0 1> <1 1 0> 0.019 309.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.019 89.2
Ni (mp-23) <1 1 0> <1 0 0> 0.023 208.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.024 118.9
Ni (mp-23) <1 0 0> <1 0 0> 0.025 148.7
Ge (mp-32) <1 1 1> <0 0 1> 0.025 171.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.029 299.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.029 299.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.029 299.7
CdS (mp-672) <0 0 1> <1 1 0> 0.036 154.5
BN (mp-984) <0 0 1> <0 0 1> 0.045 171.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.051 178.4
PbS (mp-21276) <1 1 1> <1 1 0> 0.051 309.0
Mg (mp-153) <1 1 1> <0 0 1> 0.055 299.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.060 206.0
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.075 260.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.079 103.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.082 51.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.094 206.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.107 299.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.109 178.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.114 356.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.117 171.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.118 208.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.121 171.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.122 214.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.122 89.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.122 154.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.125 299.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.125 171.2
Cu (mp-30) <1 1 1> <0 0 1> 0.125 299.7
Al (mp-134) <1 1 0> <1 1 0> 0.125 206.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.127 214.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.132 154.5
Cu (mp-30) <1 1 0> <1 1 0> 0.134 206.0
Au (mp-81) <1 1 0> <1 0 0> 0.135 148.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.135 128.4
AlN (mp-661) <0 0 1> <1 0 0> 0.140 267.6
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.141 267.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.142 297.3
LiF (mp-1138) <1 0 0> <1 0 1> 0.145 312.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.148 356.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
106 27 42 0 0 0
27 106 42 0 0 0
42 42 132 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
11 -1.6 -2.9 0 0 0
-1.6 11 -2.9 0 0 0
-2.9 -2.9 9.4 0 0 0
0 0 0 15.7 0 0
0 0 0 0 15.7 0
0 0 0 0 0 25.2
Shear Modulus GV
49 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Li_sv Si Y_sv
Final Energy/Atom
-5.2138 eV
Corrected Energy
-46.9245 eV
-46.9245 eV = -46.9245 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 32028

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)