material

LiTl

ID:

mp-934

DOI:

10.17188/1313143


Tags: Lithium thallium (1/1)

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
-0.232 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
8.35 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 51.3
GaN (mp-804) <0 0 1> <1 1 1> 0.001 62.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 60.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.003 157.2
C (mp-48) <1 0 0> <1 1 0> 0.004 153.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.004 102.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.004 188.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.005 188.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.005 157.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.006 272.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.006 136.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.007 108.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.007 108.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.007 153.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.010 51.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.010 62.8
TiO2 (mp-390) <1 0 0> <1 1 0> 0.010 222.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.010 60.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.012 83.8
C (mp-48) <0 0 1> <1 1 1> 0.013 20.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.014 188.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.015 72.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.016 68.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 96.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.016 83.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.016 181.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.017 324.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.018 188.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.019 188.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.022 217.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.023 302.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.024 307.7
Si (mp-149) <1 0 0> <1 0 0> 0.025 60.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.026 324.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.027 60.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.028 217.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.033 239.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.035 253.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.036 60.4
Al (mp-134) <1 1 0> <1 1 0> 0.036 68.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.036 108.8
Al (mp-134) <1 1 1> <1 1 1> 0.037 83.8
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.038 222.3
Te2W (mp-22693) <0 1 0> <1 0 0> 0.039 108.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.039 157.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.041 324.8
Mg (mp-153) <1 1 1> <1 1 1> 0.041 209.4
C (mp-48) <1 1 1> <1 1 1> 0.041 272.2
MgO (mp-1265) <1 0 0> <1 1 1> 0.044 146.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.044 272.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 25 25 0 0 0
25 45 25 0 0 0
25 25 45 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
35.9 -12.7 -12.7 0 0 0
-12.7 35.9 -12.7 0 0 0
-12.7 -12.7 35.9 0 0 0
0 0 0 44.7 0 0
0 0 0 0 44.7 0
0 0 0 0 0 44.7
Shear Modulus GV
18 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv Tl_d
Final Energy/Atom
-2.3697 eV
Corrected Energy
-4.7393 eV
-4.7393 eV = -4.7393 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642402
  • 104789
  • 104790
  • 642405

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)