material

Li2MgTl

ID:

mp-2987

DOI:

10.17188/1204307


Tags: Lithium magnesium thallium (2/1/1)

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
-0.194 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv Tl_d
Final Energy/Atom
-2.1390 eV
Corrected Energy
-8.5559 eV
-8.5559 eV = -8.5559 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104753
  • 642132

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)