material

Li13Si4

ID:

mp-672287

DOI:

10.17188/1281823


Tags: Lithium silicide (13/4)

Material Details

Final Magnetic Moment
0.002 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
-0.248 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
1.27 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
Pbam [55]
Hall
-P 2 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.001 200.3
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.003 249.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.010 280.8
Mg (mp-153) <1 0 0> <1 0 1> 0.011 249.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.015 175.5
Mg (mp-153) <1 0 1> <0 0 1> 0.015 280.8
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.016 124.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.021 245.7
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.024 124.5
CsI (mp-614603) <1 0 0> <1 0 1> 0.026 124.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.027 351.0
C (mp-48) <1 1 1> <1 0 0> 0.027 238.9
CsI (mp-614603) <1 1 0> <0 0 1> 0.031 175.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.031 245.7
C (mp-66) <1 0 0> <0 0 1> 0.033 315.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.034 280.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.037 245.7
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.042 249.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.047 315.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.065 200.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.066 175.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.082 175.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.088 351.0
CdS (mp-672) <0 0 1> <0 0 1> 0.089 351.0
Ni (mp-23) <1 0 0> <0 0 1> 0.094 245.7
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.095 124.5
GaN (mp-804) <1 0 1> <0 0 1> 0.098 280.8
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.098 124.5
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.103 315.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.103 175.5
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.104 267.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.106 245.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.109 175.5
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.110 267.0
CaCO3 (mp-3953) <1 1 0> <0 1 1> 0.113 150.8
BN (mp-984) <1 0 1> <0 0 1> 0.116 315.9
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.119 136.8
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.120 140.4
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.120 200.3
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.120 245.7
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.120 267.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.121 245.7
SiC (mp-7631) <1 1 0> <1 0 0> 0.121 238.9
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.124 124.5
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.127 267.0
C (mp-48) <1 1 0> <1 0 0> 0.129 238.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.134 175.5
GaN (mp-804) <1 0 0> <0 0 1> 0.135 351.0
InAs (mp-20305) <1 0 0> <0 1 0> 0.136 267.0
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.136 267.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 17 6 0 0 0
17 69 6 0 0 0
6 6 85 0 0 0
0 0 0 22 0 0
0 0 0 0 24 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
13.2 -3.1 -0.7 0 0 0
-3.1 15.3 -0.9 0 0 0
-0.7 -0.9 11.8 0 0 0
0 0 0 46.3 0 0
0 0 0 0 42.1 0
0 0 0 0 0 36.5
Shear Modulus GV
28 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Li_sv Si
Final Energy/Atom
-2.9847 eV
Corrected Energy
-101.4802 eV
-101.4802 eV = -101.4802 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167673
  • 660135

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)