material

LiSi
ID:

mp-795
DOI:

10.17188/1272942

Tags: Lithium silicon (1/1) Lithium silicide (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
NM
Formation Energy / Atom
-0.199 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
1.86 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 78364 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
Au (mp-81) <1 0 0> <0 0 1> 0.004 87.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.012 87.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.018 87.3
Al (mp-134) <1 1 1> <1 1 0> 0.020 227.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.023 87.3
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.023 102.5
AlN (mp-661) <1 0 1> <1 1 0> 0.023 303.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.023 151.9
Ag (mp-124) <1 0 0> <0 0 1> 0.023 87.3
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.025 268.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.025 87.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.026 161.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.026 87.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.026 227.9
BN (mp-984) <0 0 1> <1 0 0> 0.027 268.6
Al (mp-134) <1 1 0> <1 0 0> 0.030 161.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.032 76.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.033 76.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.039 174.6
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.043 227.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.044 161.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.046 87.3
GaN (mp-804) <1 0 0> <1 0 0> 0.048 322.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.049 227.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.050 268.6
LiF (mp-1138) <1 1 1> <1 1 0> 0.064 227.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.074 161.1
InP (mp-20351) <1 0 0> <0 0 1> 0.074 174.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.075 161.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.076 322.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.079 303.8
C (mp-66) <1 0 0> <1 0 0> 0.082 322.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.088 227.9
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.089 102.5
Mg (mp-153) <0 0 1> <1 0 0> 0.091 322.3
C (mp-48) <1 0 0> <1 0 0> 0.092 268.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.094 161.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.096 214.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.097 161.1
SiC (mp-11714) <1 0 1> <1 1 0> 0.099 227.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.109 322.3
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.111 227.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.112 214.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.113 161.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.114 322.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.117 227.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.122 322.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.122 322.3
Mg (mp-153) <1 1 0> <1 0 0> 0.135 322.3
BN (mp-984) <1 1 0> <1 1 0> 0.135 303.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
75 38 38 0 0 0
38 101 20 -0 0 0
38 20 101 0 0 0
0 -0 0 35 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
19.8 -6.3 -6.3 0 0 0
-6.3 12.3 -0.1 0.1 0 0
-6.3 -0.1 12.3 -0.1 0 0
0 0.1 -0.1 28.3 0 0
0 0 0 0 23.9 0
0 0 0 0 0 23.9
Shear Modulus GV
36 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Tl3AgTe2 (mp-650442) 0.6355 0.000 3
Na5TlSn3 (mp-31483) 0.6548 0.000 3
LiYbGe2 (mp-11944) 0.6767 0.000 3
LiEuSb (mp-1095425) 0.6803 0.000 3
LiEuBi (mp-1095380) 0.6700 0.000 3
LiGe (mp-9918) 0.4849 0.000 2
Mg2Si3 (mp-1073016) 0.6035 0.152 2
Mg4Si3 (mp-1074412) 0.6037 0.138 2
Mg2Si (mp-1074632) 0.5282 0.137 2
Mg2Si (mp-1074729) 0.5919 0.144 2
Rb (mp-656615) 0.7308 0.023 1
Rb (mp-640416) 0.7024 0.057 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
-3.8647 eV
Corrected Energy
-61.2671 eV
Uncorrected energy = -61.8351 eV Composition-based energy adjustment (0.071 eV/atom x 8.0 atoms) = 0.5680 eV Corrected energy = -61.2671 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 167670
  • 78364
  • 160538
  • 83826
Submitted by
User remarks:
  • Lithium silicide (1/1)

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)