material

LiC12

ID:

mp-1021323

DOI:

10.17188/1351519


Material Details

Final Magnetic Moment
-0.001 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
-0.009 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
2.02 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 16.0
C (mp-48) <1 0 0> <1 1 0> 57.8
C (mp-48) <1 0 1> <1 1 1> 60.0
C (mp-48) <1 1 0> <1 0 0> 33.4
C (mp-48) <1 1 1> <1 1 0> 231.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 303.9
AlN (mp-661) <0 0 1> <0 0 1> 112.0
AlN (mp-661) <1 0 0> <1 1 0> 231.2
AlN (mp-661) <1 0 1> <1 1 0> 231.2
AlN (mp-661) <1 1 0> <0 0 1> 192.0
AlN (mp-661) <1 1 1> <1 0 0> 166.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 233.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 166.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 208.0
GaAs (mp-2534) <1 0 0> <1 0 1> 296.1
GaAs (mp-2534) <1 1 0> <0 0 1> 319.9
BaF2 (mp-1029) <1 0 0> <1 0 1> 333.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 208.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 64.0
SiO2 (mp-6930) <1 0 0> <1 1 1> 239.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 319.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 333.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 160.0
KCl (mp-23193) <1 0 0> <1 0 1> 333.1
KCl (mp-23193) <1 1 0> <0 0 1> 240.0
KCl (mp-23193) <1 1 1> <0 0 1> 208.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 240.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 166.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 133.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 300.4
InAs (mp-20305) <1 0 0> <0 0 1> 192.0
InAs (mp-20305) <1 1 0> <1 0 0> 267.0
InAs (mp-20305) <1 1 1> <0 0 1> 64.0
ZnSe (mp-1190) <1 0 0> <1 0 1> 296.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 319.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 333.7
KTaO3 (mp-3614) <1 1 0> <1 0 1> 333.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 112.0
InP (mp-20351) <1 0 0> <0 0 1> 256.0
InP (mp-20351) <1 1 0> <0 0 1> 256.0
InP (mp-20351) <1 1 1> <0 0 1> 64.0
Te2W (mp-22693) <0 0 1> <1 0 0> 233.6
Te2W (mp-22693) <0 1 0> <1 0 0> 267.0
Te2W (mp-22693) <0 1 1> <1 0 1> 296.1
Te2W (mp-22693) <1 1 0> <1 1 0> 115.6
Te2W (mp-22693) <1 1 1> <0 0 1> 240.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 300.4
CdWO4 (mp-19387) <0 1 1> <1 0 1> 333.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 224.0
TePb (mp-19717) <1 0 0> <1 0 0> 300.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
906 151 -2 0 0 0
151 906 -2 -0 0 0
-2 -2 15 0 0 -0
0 0 0 3 0 0
-0 0 0 0 3 -0
0 0 -0 -0 -0 377
Compliance Tensor Sij (10-12Pa-1)
1.1 -0.2 0.1 0 0 0
-0.2 1.1 0.1 0 0 0
0.1 0.1 66.1 0 0 0
0 0 0 301.5 0 0
0 0 0 0 301.5 0
0 0 0 0 0 2.6
Shear Modulus GV
189 GPa
Bulk Modulus KV
236 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
141.65
Poisson's Ratio
0.19

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SmC6 (mp-1025297) 0.4143 0.043 2
LiC6 (mp-1001581) 0.3387 0.001 2
RbC8 (mp-568643) 0.6971 0.000 2
KC8 (mp-28930) 0.4749 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
21
U Values
--
Pseudopotentials
VASP PAW: Li_sv C
Final Energy/Atom
-8.6717 eV
Corrected Energy
-112.7320 eV
-112.7320 eV = -112.7320 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)