material

LiC

ID:

mp-1378

DOI:

10.17188/1189750


Tags: Lithium carbide (2/2)

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
0.015 eV

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

Energy Above Hull / Atom
0.020 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
1.33 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
3.273 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
LaF3 (mp-905) <1 0 1> <0 0 1> 0.001 70.4
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.001 131.6
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.004 97.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.004 52.3
GaAs (mp-2534) <1 0 0> <0 1 1> 0.005 131.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.006 209.2
Cu (mp-30) <1 0 0> <0 1 1> 0.006 26.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.006 261.2
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.009 52.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 1> 0.010 105.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.011 163.3
Al (mp-134) <1 0 0> <0 1 0> 0.012 97.8
SiC (mp-7631) <1 0 1> <1 1 1> 0.012 333.8
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.013 97.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.013 163.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.013 281.6
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.014 254.3
Ge (mp-32) <1 0 0> <0 1 1> 0.016 131.6
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.019 293.4
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.021 228.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.026 105.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.026 105.6
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.027 299.2
SiC (mp-7631) <1 1 1> <1 1 0> 0.027 163.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.031 189.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.034 70.4
TiO2 (mp-390) <1 1 1> <0 1 0> 0.035 215.2
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.035 259.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.037 58.7
NaCl (mp-22862) <1 0 0> <0 1 1> 0.038 131.6
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.038 131.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.042 78.4
CdS (mp-672) <1 1 0> <0 0 1> 0.043 246.4
AlN (mp-661) <1 1 0> <0 1 0> 0.045 136.9
GaTe (mp-542812) <1 1 0> <0 1 0> 0.046 195.6
SiC (mp-7631) <1 0 0> <0 1 0> 0.048 234.7
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.050 263.1
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.050 346.7
CdS (mp-672) <1 1 1> <0 1 1> 0.052 52.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.055 259.6
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.056 215.2
Cu (mp-30) <1 1 0> <0 1 1> 0.056 131.6
GaTe (mp-542812) <0 0 1> <1 1 0> 0.059 228.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.059 156.5
AlN (mp-661) <0 0 1> <0 1 0> 0.060 136.9
ZnO (mp-2133) <1 0 1> <1 0 1> 0.062 157.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.062 97.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.062 104.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.063 183.0
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.063 220.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 16 6 0 0 0
16 85 14 0 0 0
6 14 77 0 0 0
0 0 0 27 0 0
0 0 0 0 16 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.1 -0.3 0 0 0
-1.1 12.2 -2.1 0 0 0
-0.3 -2.1 13.4 0 0 0
0 0 0 36.8 0 0
0 0 0 0 62 0
0 0 0 0 0 50.5
Shear Modulus GV
32 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
1.36
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Li_sv C
Final Energy/Atom
-5.5521 eV
Corrected Energy
-22.2084 eV
-22.2084 eV = -22.2084 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25705
  • 89535

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)