material
LiC12
ID:
mp-1021323
DOI:
10.17188/1351519
Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn 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. |
Hermann MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| 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 |
Elasticity
Visualize with ELATE
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 | 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 GV189 GPa |
Bulk Modulus KV236 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH98 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy141.62 |
Poisson's Ratio0.19 |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiC6 (mp-1001581) | 0.4814 | 0.002 | 2 |
| KC8 (mp-28930) | 0.4952 | 0.000 | 2 |
| SmC6 (mp-1025297) | 0.6145 | 0.043 | 2 |
| RbC8 (mp-568643) | 0.6737 | 0.000 | 2 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv C |
Final Energy/Atom-8.6717 eV |
Corrected Energy-112.7320 eV
-112.7320 eV = -112.7320 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 193440
Submitted by
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)