material

LiC6
ID:

mp-1001581
DOI:

10.17188/1273021

Tags: graphite intercalation compound Lithium carbide (1/6) LiC6 rt High pressure experimental phase LiC6

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
-0.008 eV

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

Energy Above Hull / Atom
0.001 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
2.16 g/cm3

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

Decomposes To
LiC12 + Li
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
P6/mmm [191]
Hall
-P 6 2
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GaP (mp-2490) <1 1 1> <0 0 1> 0.004 210.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 210.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.007 307.7
Au (mp-81) <1 1 1> <0 0 1> 0.009 210.4
Al (mp-134) <1 1 1> <0 0 1> 0.009 113.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.011 252.4
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.011 252.4
SiC (mp-11714) <1 0 0> <1 0 1> 0.017 251.9
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.031 114.5
SiC (mp-11714) <1 0 1> <1 1 0> 0.031 196.3
Au (mp-81) <1 0 0> <1 1 0> 0.033 140.2
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.041 252.4
CdS (mp-672) <1 0 0> <1 0 1> 0.043 114.5
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.043 252.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.044 113.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.053 196.3
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.053 56.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.058 224.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.061 113.3
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.064 137.4
Mg (mp-153) <0 0 1> <0 0 1> 0.073 113.3
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.079 297.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.091 307.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.092 224.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.093 259.0
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.096 252.4
Ag (mp-124) <1 0 0> <1 1 0> 0.098 140.2
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.099 140.2
InP (mp-20351) <1 0 0> <1 1 0> 0.102 140.2
Ni (mp-23) <1 0 0> <1 1 0> 0.102 112.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.110 307.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.111 113.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.111 113.3
LaF3 (mp-905) <1 1 0> <1 1 0> 0.113 280.5
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.113 252.4
AlN (mp-661) <1 1 0> <1 0 1> 0.115 137.4
Bi2Se3 (mp-541837) <1 0 1> <1 1 0> 0.117 252.4
AlN (mp-661) <0 0 1> <1 1 0> 0.122 84.1
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.122 224.4
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.123 137.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.126 112.2
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.133 226.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.141 210.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.141 113.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.142 291.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.144 307.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.152 178.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.153 194.3
SiC (mp-7631) <1 1 0> <1 0 1> 0.154 160.3
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.159 210.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
904 149 0 0 0 0
149 904 0 0 0 0
0 0 71 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 378
Compliance Tensor Sij (10-12Pa-1)
1.1 -0.2 0 0 0 0
-0.2 1.1 0 0 0 0
0 0 14.2 0 0 0
0 0 0 54.5 0 0
0 0 0 0 54.5 0
0 0 0 0 0 2.6
Shear Modulus GV
198 GPa
Bulk Modulus KV
242 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
24.42
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KC8 (mp-28930) 0.6041 0.000 2
SmC6 (mp-1025297) 0.5147 0.042 2
LiC12 (mp-1021323) 0.4814 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 C
Final Energy/Atom
-8.1874 eV
Corrected Energy
-57.3115 eV
-57.3115 eV = -57.3115 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 193441
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium carbide (1/6)

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)