material

Li15Si4
ID:

mp-569849
DOI:

10.17188/1275294

Tags: Lithium silicide (15/4)

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
NM
Formation Energy / Atom
-0.235 eV

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

Energy Above Hull / Atom
0.003 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
1.22 g/cm3

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

Decomposes To
Li13Si4 + Li21Si5
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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 224.7
Au (mp-81) <1 0 0> <1 0 0> 0.008 224.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.010 112.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.013 194.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.017 194.6
Cu (mp-30) <1 0 0> <1 0 0> 0.018 224.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.024 224.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.025 112.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.028 158.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.029 194.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.030 194.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.055 158.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.058 112.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.060 112.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.062 112.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.068 158.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.070 224.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.072 224.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.079 158.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.080 158.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.081 224.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.082 194.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.088 158.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.091 194.6
AlN (mp-661) <1 1 1> <1 0 0> 0.096 112.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.099 112.3
GaTe (mp-542812) <1 0 0> <1 0 0> 0.113 224.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.117 158.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.179 158.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.186 194.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.244 158.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.261 224.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.523 112.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.590 158.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.612 194.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
47 21 21 0 0 0
21 47 21 0 0 0
21 21 47 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
29.6 -9.2 -9.2 0 0 0
-9.2 29.6 -9.2 0 0 0
-9.2 -9.2 29.6 0 0 0
0 0 0 33.1 0 0
0 0 0 0 33.1 0
0 0 0 0 0 33.1
Shear Modulus GV
23 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li12Mg3Si4 (mp-8331) 0.2222 0.009 3
Li12Al3Si4 (mp-14378) 0.2970 0.094 3
NiGePt2 (mp-29752) 0.7163 0.000 3
Li15Ge4 (mp-1777) 0.0324 0.000 2
Na15Pb4 (mp-21895) 0.0782 0.000 2
Li15Au4 (mp-567395) 0.2728 0.000 2
Th4H15 (mp-24202) 0.2801 0.000 2
Na15Sn4 (mp-30794) 0.0884 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: Li_sv Si
Final Energy/Atom
-2.8838 eV
Corrected Energy
-109.5843 eV
-109.5843 eV = -109.5843 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 237945
  • 237944
  • 159397
  • 167674
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User remarks:
  • Lithium silicide (15/4)

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)