material

LiTl2InCl6
ID:

mp-989512
DOI:

10.17188/1316811

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
-1.566 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
4.60 g/cm3

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

Decomposes To
Stable
Band Gap
2.873 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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) <0 0 1> <1 1 1> 0.000 181.7
Cu (mp-30) <1 0 0> <1 0 0> 0.001 104.9
Cu (mp-30) <1 1 0> <1 1 0> 0.001 148.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 181.7
Ni (mp-23) <1 0 0> <1 0 0> 0.001 209.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.002 181.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.003 104.9
Au (mp-81) <1 1 0> <1 1 0> 0.005 148.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 181.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 209.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.012 209.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.019 181.7
Ag (mp-124) <1 1 0> <1 1 0> 0.021 148.3
Al (mp-134) <1 0 0> <1 0 0> 0.025 209.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.026 104.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.027 148.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.028 181.7
InP (mp-20351) <1 1 0> <1 1 0> 0.049 148.3
InP (mp-20351) <1 1 1> <1 1 1> 0.049 181.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.068 181.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.132 209.8
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.160 148.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.161 209.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.207 148.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.210 181.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
33 17 17 0 -0 0
17 33 17 0 0 -0
17 17 33 -0 0 0
0 0 -0 12 0 0
-0 0 0 0 12 0
0 -0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
44.7 -14.8 -14.8 0 0 0
-14.8 44.7 -14.8 0 0 0
-14.8 -14.8 44.7 0 0 0
0 0 0 81.9 0 0
0 0 0 0 81.9 0
0 0 0 0 0 81.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2NaBiF6 (mp-560037) 0.0035 0.000 4
Sr6Sn2NO (mp-989540) 0.0018 0.000 4
LiTl2InF6 (mp-989551) 0.0033 0.000 4
Rb2NaBiCl6 (mp-989520) 0.0022 0.000 4
Cs2NaCaCl6 (mp-989644) 0.0037 0.046 4
La2O3 (mp-33032) 0.0180 0.900 2
Sr3As2 (mp-1013559) 0.0180 0.370 2
Ca3P2 (mp-1013547) 0.0180 0.148 2
Ba3P2 (mp-1013551) 0.0180 0.447 2
Nd2O3 (mp-33029) 0.0180 0.930 2
KCrF3 (mp-555036) 0.0180 0.082 3
KAgF3 (mp-13819) 0.0180 0.000 3
CsAuCl3 (mp-23026) 0.0179 0.072 3
LaFeO3 (mp-556561) 0.0180 0.102 3
FeBiO3 (mp-561388) 0.0152 0.239 3
SrLaNbZnO6 (mp-41918) 0.0206 0.126 5
BaLaMgBiO6 (mp-41414) 0.0109 0.095 5
BaCaLaBiO6 (mp-39886) 0.0538 0.154 5
BaLaTaZnO6 (mp-42054) 0.0455 0.111 5
BaLaMgTaO6 (mp-40251) 0.0265 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6784 0.059 6
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 Tl_d In_d Cl
Final Energy/Atom
-3.2552 eV
Corrected Energy
-32.5519 eV
-32.5519 eV = -32.5519 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)