material

Li2MgTl

ID:

mp-2987

DOI:

10.17188/1204307


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

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
-0.192 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
5.17 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
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <1 0 0> 0.000 229.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 318.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 260.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.002 318.6
Ag (mp-124) <1 1 0> <1 1 0> 0.003 195.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 79.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 79.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.004 79.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.009 229.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.011 325.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.013 260.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.013 130.1
Mg (mp-153) <0 0 1> <1 1 1> 0.016 79.6
Au (mp-81) <1 1 0> <1 1 0> 0.019 195.1
Mg (mp-153) <1 1 0> <1 1 0> 0.019 260.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.022 229.9
Si (mp-149) <1 1 1> <1 1 0> 0.022 260.1
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.022 260.1
GaN (mp-804) <1 1 0> <1 1 0> 0.023 260.1
BN (mp-984) <0 0 1> <1 0 0> 0.024 229.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.025 229.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.025 229.9
CdS (mp-672) <0 0 1> <1 1 1> 0.025 318.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.028 130.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.030 275.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.033 260.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.041 92.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.045 183.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.045 275.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.046 229.9
Au (mp-81) <1 0 0> <1 0 0> 0.048 229.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.049 159.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.050 159.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.053 138.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.055 325.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.060 130.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.063 130.1
GaP (mp-2490) <1 1 1> <1 1 0> 0.067 260.1
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.075 318.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.075 183.9
GaN (mp-804) <0 0 1> <1 1 0> 0.075 325.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.077 159.3
Ni (mp-23) <1 1 0> <1 1 0> 0.080 195.1
NaCl (mp-22862) <1 1 1> <1 0 0> 0.081 275.9
C (mp-66) <1 1 0> <1 1 0> 0.081 195.1
Ag (mp-124) <1 0 0> <1 0 0> 0.082 229.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.089 183.9
BN (mp-984) <1 0 0> <1 0 0> 0.091 229.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.093 260.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.103 183.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 27 27 0 0 0
27 33 27 0 0 0
27 27 33 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
127.8 -58.2 -58.2 0 0 0
-58.2 127.8 -58.2 0 0 0
-58.2 -58.2 127.8 0 0 0
0 0 0 29.6 0 0
0 0 0 0 29.6 0
0 0 0 0 0 29.6
Shear Modulus GV
21 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
12.79
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 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
GdMg3 (mp-20534) 0.0000 0.000 2
Ca3Tl (mp-30482) 0.0000 0.056 2
AlFe3 (mp-2018) 0.0000 0.000 2
PrMg3 (mp-428) 0.0000 0.000 2
Cu3Sn (mp-838) 0.0000 0.077 2
YPd2Pb (mp-22712) 0.0000 0.000 3
ErInPd2 (mp-11371) 0.0000 0.000 3
HoInAg2 (mp-30342) 0.0000 0.000 3
LiAl2Rh (mp-30821) 0.0000 0.000 3
HfCuHg2 (mp-30582) 0.0000 0.227 3
He (mp-23158) 0.0000 0.000 1
Tb (mp-11446) 0.0000 0.143 1
K (mp-58) 0.0000 0.000 1
Pb (mp-22692) 0.0000 0.047 1
Zr (mp-41) 0.0000 0.084 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
-2.1393 eV
Corrected Energy
-8.5571 eV
-8.5571 eV = -8.5571 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 642132
  • 104753
Submitted by
User remarks:
  • Lithium magnesium thallium (2/1/1)
  • High pressure experimental phase

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)