material

Mg2Tl

ID:

mp-567244

DOI:

10.17188/1273769


Tags: Magnesium thallium (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
-0.027 eV

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

Energy Above Hull / Atom
0.012 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
5.82 g/cm3

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

Decomposes To
Mg3Tl + MgTl
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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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> <0 0 1> 0.001 181.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.003 329.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.003 181.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.003 181.5
Au (mp-81) <1 0 0> <1 0 0> 0.003 209.5
C (mp-48) <1 0 1> <1 1 0> 0.007 259.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.009 60.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.011 239.4
NaCl (mp-22862) <1 0 0> <1 1 0> 0.011 259.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.012 269.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.014 269.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.015 207.4
Mg (mp-153) <0 0 1> <1 0 0> 0.019 209.5
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.019 239.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.019 239.4
Si (mp-149) <1 0 0> <1 1 1> 0.019 239.1
InP (mp-20351) <1 1 0> <1 0 0> 0.020 149.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.020 89.8
Ag (mp-124) <1 0 0> <1 0 0> 0.021 209.5
C (mp-66) <1 1 0> <1 0 0> 0.021 89.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.023 60.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.024 269.4
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.026 207.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.027 209.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.029 67.5
Mg (mp-153) <1 0 0> <1 0 0> 0.030 269.4
AlN (mp-661) <1 1 0> <1 0 0> 0.030 269.4
Cu (mp-30) <1 0 0> <1 1 0> 0.033 51.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.033 209.5
WS2 (mp-224) <1 1 1> <1 0 0> 0.035 239.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.037 209.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.038 209.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.041 181.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.047 259.2
CdS (mp-672) <0 0 1> <0 0 1> 0.049 60.5
C (mp-48) <1 0 0> <1 0 0> 0.052 269.4
Mg (mp-153) <1 1 1> <1 1 1> 0.054 239.1
Au (mp-81) <1 1 0> <1 0 0> 0.056 149.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.061 269.4
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.061 209.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.061 329.2
AlN (mp-661) <0 0 1> <1 1 1> 0.066 239.1
KCl (mp-23193) <1 0 0> <1 1 0> 0.070 207.4
InP (mp-20351) <1 1 1> <0 0 1> 0.072 60.5
C (mp-66) <1 0 0> <1 1 0> 0.073 51.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.074 269.4
GaSb (mp-1156) <1 1 0> <1 0 0> 0.078 269.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.078 269.4
Mg (mp-153) <1 0 1> <1 1 1> 0.079 318.7
LaF3 (mp-905) <1 0 1> <1 1 0> 0.081 207.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 25 25 0 0 0
25 53 25 0 0 0
25 25 47 0 0 -0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 -0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
27.5 -8.2 -10.4 0 0 0
-8.2 27.5 -10.4 0 0 0
-10.4 -10.4 32.3 0 0 0
0 0 0 110.7 0 0
0 0 0 0 110.7 0
0 0 0 0 0 71.4
Shear Modulus GV
12 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Tl_d
Final Energy/Atom
-1.8787 eV
Corrected Energy
-16.9084 eV
-16.9084 eV = -16.9084 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150630

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)