material
Li5Tl2
ID:
mp-12283
DOI:
10.17188/1188685
Final Magnetic Moment0.031 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-0.237 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. |
Density5.53 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 370.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 331.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 77.9 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 168.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 311.6 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.7 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.4 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.7 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 97.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 253.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 58.4 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 272.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 97.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 253.1 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 77.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 233.7 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 233.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 233.7 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 97.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 311.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 311.6 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 311.6 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 58.4 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 311.6 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 291.6 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 58.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 370.0 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 370.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 253.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 194.7 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 331.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 233.7 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 97.4 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 331.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 175.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 311.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 136.3 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 97.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 370.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 136.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 175.3 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 49 | 13 | 6 | 14 | 0 | 0 |
| 13 | 49 | 6 | -14 | 0 | 0 |
| 6 | 6 | 69 | 0 | 0 | 0 |
| 14 | -14 | 0 | 12 | 0 | 0 |
| 0 | 0 | 0 | 0 | 12 | 14 |
| 0 | 0 | 0 | 0 | 14 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 109.8 | -93.5 | -1.5 | -227 | 0 | 0 |
| -93.5 | 109.8 | -1.5 | 227 | 0 | 0 |
| -1.5 | -1.5 | 14.8 | 0 | 0 | 0 |
| -227 | 227 | 0 | 587.3 | 0 | 0 |
| 0 | 0 | 0 | 0 | 587.3 | -454 |
| 0 | 0 | 0 | 0 | -454 | 406.5 |
Shear Modulus GV18 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy31.49 |
Poisson's Ratio0.31 |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| NaLi5N2 (mp-29929) | 0.2873 | 0.247 | 3 |
| Li8Al3Si5 (mp-30134) | 0.3207 | 0.208 | 3 |
| MnIn2W (mp-632623) | 0.3466 | 0.704 | 3 |
| ThInAg2 (mp-862932) | 0.3409 | 0.000 | 3 |
| GdCdPd2 (mp-866034) | 0.3436 | 1.289 | 3 |
| VFeCoGe (mp-1063914) | 0.3748 | 0.000 | 4 |
| TiFeCoAs (mp-998974) | 0.3748 | 0.236 | 4 |
| TiGaFeCo (mp-998964) | 0.3748 | 0.000 | 4 |
| TiFeCoSi (mp-998971) | 0.3748 | 0.029 | 4 |
| TiFeCoGe (mp-1018012) | 0.3748 | 0.028 | 4 |
| Li8Pb3 (mp-27587) | 0.1331 | 0.000 | 2 |
| Li13Sn5 (mp-30769) | 0.2473 | 0.001 | 2 |
| Li3In2 (mp-21293) | 0.2251 | 0.000 | 2 |
| Li3Ga2 (mp-9568) | 0.2317 | 0.000 | 2 |
| Li3Al2 (mp-16506) | 0.1760 | 0.000 | 2 |
| Cs (mp-1) | 0.3707 | 0.039 | 1 |
| Hg (mp-1017981) | 0.3539 | 0.001 | 1 |
| S (mp-1063988) | 0.3694 | 1.137 | 1 |
| Sb (mp-7761) | 0.3655 | 0.239 | 1 |
| V (mp-146) | 0.3598 | 0.000 | 1 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Tl_d |
Final Energy/Atom-2.2748 eV |
Corrected Energy-15.9238 eV
-15.9238 eV = -15.9238 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 642403
- 10053
Submitted by
User remarks:
- Lithium thallium (5/2)
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)