material

MgTl

ID:

mp-11498

DOI:

10.17188/1188009


Tags: Magnesium 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
-0.038 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
7.55 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%)

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]
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.043 286.1
LaF3 (mp-905) <0 0 1> <1 0 0> -0.033 136.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> -0.022 204.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -0.014 122.6
Ga2O3 (mp-886) <0 1 0> <1 0 0> -0.013 286.1
Fe2O3 (mp-24972) <1 0 0> <1 1 0> -0.004 212.0
SrTiO3 (mp-4651) <1 0 1> <1 1 0> -0.002 269.8
GaN (mp-804) <1 1 1> <1 0 0> -0.002 122.6
InP (mp-20351) <1 1 1> <1 1 0> -0.002 308.3
BN (mp-984) <1 0 0> <1 0 0> -0.001 231.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> -0.000 346.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 57.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.000 70.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 23.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 212.0
Mg (mp-153) <1 1 0> <1 1 0> 0.001 57.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.002 212.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 77.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.002 94.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.003 122.6
CdS (mp-672) <0 0 1> <1 1 0> 0.003 77.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.004 204.4
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.004 231.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 27.3
BN (mp-984) <0 0 1> <1 1 1> 0.004 70.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.005 118.0
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.005 173.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.006 54.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.006 23.6
C (mp-48) <1 0 1> <1 0 0> 0.007 258.9
Al (mp-134) <1 1 1> <1 0 0> 0.007 340.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.007 231.2
InAs (mp-20305) <1 1 1> <1 0 0> 0.008 327.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.008 212.0
C (mp-48) <1 1 0> <1 0 0> 0.010 231.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.011 177.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.011 346.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.012 306.8
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.012 94.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.013 165.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.014 122.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.015 109.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.015 122.6
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.015 327.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.015 173.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.015 177.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.016 173.4
AlN (mp-661) <1 0 0> <1 0 0> 0.017 204.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.017 306.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.019 154.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 37 37 0 0 0
37 31 37 0 0 0
37 37 31 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
-109.7 59.6 59.6 0 0 0
59.6 -109.7 59.6 0 0 0
59.6 59.6 -109.7 0 0 0
0 0 0 167.1 0 0
0 0 0 0 167.1 0
0 0 0 0 0 167.1
Shear Modulus GV
2 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
-28 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
-13 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
-5.42
Poisson's Ratio
0.71

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
-2.0186 eV
Corrected Energy
-4.0371 eV
-4.0371 eV = -4.0371 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104884

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)