material

Li7Si2

ID:

mp-27930

DOI:

10.17188/1202086


Tags: Lithium silicide (7/2)

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
-0.211 eV

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

Energy Above Hull / Atom
0.029 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
1.30 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
0.056 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.001 323.2
GaN (mp-804) <1 0 1> <0 0 1> 0.005 287.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.006 323.2
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.013 137.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.015 251.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.015 323.2
Al (mp-134) <1 0 0> <0 0 1> 0.019 323.2
GaN (mp-804) <1 0 0> <1 0 1> 0.022 250.8
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.023 250.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.023 359.1
Cu (mp-30) <1 0 0> <0 0 1> 0.028 323.2
C (mp-48) <0 0 1> <0 0 1> 0.041 215.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.041 137.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.044 323.2
Mg (mp-153) <1 0 1> <0 0 1> 0.045 287.3
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.046 250.8
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.046 200.1
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.048 303.0
Mg (mp-153) <1 0 0> <1 0 1> 0.051 250.8
Ag (mp-124) <1 0 0> <0 0 1> 0.056 359.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.058 179.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.062 215.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.063 215.5
GaP (mp-2490) <1 1 0> <0 0 1> 0.063 215.5
Ge (mp-32) <1 1 0> <0 0 1> 0.069 323.2
AlN (mp-661) <1 1 0> <1 0 0> 0.074 240.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.075 266.8
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.076 303.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.077 251.4
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.080 303.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.082 287.3
C (mp-66) <1 1 0> <0 1 0> 0.083 266.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.086 323.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.088 359.1
C (mp-48) <1 0 1> <0 0 1> 0.092 215.5
Au (mp-81) <1 0 0> <0 1 0> 0.092 266.8
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.095 250.8
SiC (mp-7631) <1 1 0> <1 0 0> 0.097 240.3
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.098 303.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.099 179.6
C (mp-48) <1 1 1> <1 0 0> 0.100 240.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.101 323.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.102 359.1
BN (mp-984) <1 1 1> <1 0 0> 0.105 240.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.111 323.2
BN (mp-984) <1 0 1> <0 0 1> 0.112 143.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.113 251.4
Si (mp-149) <1 1 0> <0 0 1> 0.114 215.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.116 251.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.117 215.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 20 6 0 0 0
20 76 -1 0 0 0
6 -1 96 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
15.1 -4 -0.9 0 0 0
-4 14.3 0.3 0 0 0
-0.9 0.3 10.5 0 0 0
0 0 0 49.7 0 0
0 0 0 0 48.9 0
0 0 0 0 0 28.7
Shear Modulus GV
30 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.16

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
-2.9013 eV
Corrected Energy
-104.4465 eV
-104.4465 eV = -104.4465 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24600

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)