material

LiMg2Tl

ID:

mp-30759

DOI:

10.17188/1205119


Tags: High pressure experimental phase Lithium magnesium thallium (1/2/1)

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
Non-magnetic
Formation Energy / Atom
-0.100 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.016 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
5.02 g/cm3

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

Decomposes To
LiTl + Mg
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
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 147.2
AlN (mp-661) <0 0 1> <1 0 0> 294.4
TiO2 (mp-390) <1 1 0> <1 1 0> 208.2
Al (mp-134) <1 1 0> <1 1 0> 69.4
Al (mp-134) <1 1 1> <1 1 1> 85.0
Ni (mp-23) <1 0 0> <1 0 0> 49.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 245.3
Ni (mp-23) <1 1 0> <1 1 0> 69.4
Ni (mp-23) <1 1 1> <1 1 1> 85.0
TiO2 (mp-390) <0 0 1> <1 0 0> 245.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 245.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 196.3
CsI (mp-614603) <1 0 0> <1 0 0> 245.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 69.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 196.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 245.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 85.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 138.8
ZnO (mp-2133) <0 0 1> <1 1 1> 85.0
SiC (mp-11714) <0 0 1> <1 1 1> 255.0
SiC (mp-7631) <0 0 1> <1 1 1> 255.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 196.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 245.3
NaCl (mp-22862) <1 1 0> <1 1 0> 138.8
GaP (mp-2490) <1 0 0> <1 0 0> 245.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 208.2
GaAs (mp-2534) <1 1 0> <1 1 0> 138.8
PbSe (mp-2201) <1 0 0> <1 0 0> 196.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 245.3
Mg (mp-153) <1 1 1> <1 0 0> 245.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 147.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 277.6
GaSb (mp-1156) <1 0 0> <1 0 0> 196.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 147.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 245.3
CdSe (mp-2691) <1 0 0> <1 0 0> 196.3
NaCl (mp-22862) <1 1 1> <1 1 0> 277.6
Ge (mp-32) <1 1 0> <1 1 0> 138.8
MgO (mp-1265) <1 1 0> <1 1 0> 208.2
CdS (mp-672) <1 0 0> <1 0 0> 147.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 208.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 343.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 277.6
GdScO3 (mp-5690) <1 0 1> <1 1 1> 170.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 343.5
LiF (mp-1138) <1 1 0> <1 1 0> 69.4
SiC (mp-8062) <1 0 0> <1 0 0> 98.1
LiF (mp-1138) <1 1 1> <1 1 1> 85.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 196.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 277.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 39 39 0 0 0
39 21 39 0 0 0
39 39 21 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
-35.1 22.6 22.6 0 0 0
22.6 -35.1 22.6 0 0 0
22.6 22.6 -35.1 0 0 0
0 0 0 35.8 0 0
0 0 0 0 35.8 0
0 0 0 0 0 35.8
Shear Modulus GV
13 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
-41 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
-14 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
-6.63
Poisson's Ratio
0.74

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
Li3Hg (mp-1646) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.000 2
LaMg3 (mp-2306) 0.0000 0.009 2
PrMg3 (mp-428) 0.0000 0.000 2
Cu3Sn (mp-838) 0.0000 0.077 2
MnFe2Si (mp-5529) 0.0000 0.000 3
HoSnPd2 (mp-30731) 0.0000 0.000 3
ScNi2Sn (mp-4536) 0.0000 0.000 3
Li2CdSn (mp-12580) 0.0000 0.000 3
NaLi2Sb (mp-5077) 0.0000 0.000 3
Kr (mp-974400) 0.0000 0.002 1
Tb (mp-11446) 0.0000 0.143 1
K (mp-58) 0.0000 0.000 1
Ho (mp-7236) 0.0000 0.139 1
H2 (mp-632250) 0.0000 0.000 1
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 Mg_pv Tl_d
Final Energy/Atom
-1.9709 eV
Corrected Energy
-7.8837 eV
-7.8837 eV = -7.8837 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 104752
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium magnesium thallium (1/2/1)

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)