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
Unknown
Formation Energy / Atom
-0.197 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
1.85 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

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%)

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:
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: Li_sv Si
Final Energy/Atom
-3.8645 eV
Corrected Energy
-61.8319 eV
-61.8319 eV = -61.8319 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160538
  • 78364
  • 83826
  • 167670

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)