material

LiSi3

ID:

mp-975321

DOI:

10.17188/1314766


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
0.173 eV

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

Energy Above Hull / Atom
0.272 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
2.59 g/cm3

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

Decomposes To
LiSi + 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
P63/mmc [194]
Hall
-P 6c 2c
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]
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 142.4
Au (mp-81) <1 1 0> <1 0 1> 320.3
C (mp-48) <1 0 1> <1 0 1> 320.3
Ag (mp-124) <1 1 0> <1 0 1> 320.3
CdTe (mp-406) <1 1 1> <0 0 1> 76.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 25.4
InSb (mp-20012) <1 1 1> <0 0 1> 76.1
ZnO (mp-2133) <0 0 1> <0 0 1> 177.6
AlN (mp-661) <0 0 1> <0 0 1> 25.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 142.4
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 71.2
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 345.8
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 126.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 76.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> 274.5
TiO2 (mp-390) <0 0 1> <1 0 0> 174.7
TiO2 (mp-2657) <1 1 0> <1 0 1> 178.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 124.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 324.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 76.1
InSb (mp-20012) <1 1 0> <1 0 1> 249.1
CdTe (mp-406) <1 1 0> <1 0 1> 249.1
C (mp-48) <1 0 0> <1 0 1> 213.5
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 320.3
LaF3 (mp-905) <1 0 0> <1 1 0> 216.1
Mg (mp-153) <1 0 1> <0 0 1> 279.1
Cu (mp-30) <1 1 0> <1 0 0> 274.5
InAs (mp-20305) <1 0 0> <1 1 0> 345.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 174.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 345.8
CdWO4 (mp-19387) <0 1 1> <1 0 1> 284.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 142.4
Ga2O3 (mp-886) <1 0 1> <1 0 1> 320.3
ZnO (mp-2133) <1 0 1> <1 0 1> 320.3
SiC (mp-8062) <1 0 0> <1 0 1> 284.7
CdS (mp-672) <1 0 0> <1 0 1> 142.4
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 302.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 124.8
CdS (mp-672) <1 1 0> <1 0 1> 249.1
TePb (mp-19717) <1 0 0> <0 0 1> 126.9
GaSe (mp-1943) <0 0 1> <1 0 1> 249.1
Te2W (mp-22693) <0 1 0> <1 0 0> 324.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 329.9
Ag (mp-124) <1 0 0> <1 1 0> 86.5
TiO2 (mp-2657) <0 0 1> <1 1 0> 43.2
C (mp-48) <0 0 1> <0 0 1> 101.5
Mg (mp-153) <1 1 1> <1 0 0> 149.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 324.4
LiF (mp-1138) <1 1 1> <1 0 1> 320.3
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 324.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
56 58 26 0 0 0
58 56 26 0 0 0
26 26 131 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 -1
Compliance Tensor Sij (10-12Pa-1)
-387.2 396.8 -1.9 0 0 0
396.8 -387.2 -1.9 0 0 0
-1.9 -1.9 8.4 0 0 0
0 0 0 147 0 0
0 0 0 0 147 0
0 0 0 0 0 -1568
Shear Modulus GV
12 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
-37.58
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsYMg14 (mp-1028083) 0.1964 0.186 3
RbCaMg14 (mp-1028196) 0.1852 0.159 3
KCaMg14 (mp-1028182) 0.1968 0.126 3
CaCeMg6 (mp-1099118) 0.1965 0.154 3
Mg6SnB (mp-1099300) 0.1842 0.424 3
Cr8Ni50Mo15W2 (mp-767372) 0.4641 0.030 4
CrFeCoNi (mp-1012640) 0.3494 0.060 4
CrFeCoNi (mp-1096923) 0.4303 0.132 4
Ti3Br (mp-971768) 0.1487 0.714 2
SiSb3 (mp-972794) 0.1219 0.458 2
Pa3Re (mp-973911) 0.1287 0.189 2
PaSe3 (mp-862867) 0.1266 0.000 2
PaS3 (mp-862857) 0.1138 0.000 2
Hg (mp-975272) 0.2914 0.000 1
Tl (mp-972351) 0.3059 0.015 1
Hg (mp-569360) 0.2683 0.002 1
Eu (mp-1057315) 0.3153 0.000 1
Pr (mp-1009594) 0.3160 0.036 1
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
-4.3734 eV
Corrected Energy
-34.9869 eV
-34.9869 eV = -34.9869 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)