material

Mg3Tl

ID:

mp-864938

DOI:

10.17188/1310247


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
-0.040 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
4.92 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
C (mp-48) <0 0 1> <0 0 1> 0.000 142.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 142.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 106.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 249.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 106.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.004 175.1
GaN (mp-804) <1 1 0> <1 1 0> 0.006 58.4
GaN (mp-804) <1 0 0> <1 0 0> 0.006 33.7
CdS (mp-672) <0 0 1> <0 0 1> 0.007 106.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.007 235.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.010 175.1
AlN (mp-661) <0 0 1> <1 0 1> 0.012 196.0
GaN (mp-804) <0 0 1> <0 0 1> 0.015 35.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.018 249.1
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.020 205.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.021 116.7
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.021 98.0
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.022 168.5
Mg (mp-153) <1 1 0> <1 1 0> 0.022 58.4
Mg (mp-153) <1 0 0> <1 0 0> 0.023 33.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.024 106.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.026 355.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.026 35.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.027 35.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.028 235.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.028 106.8
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.030 291.8
BN (mp-984) <0 0 1> <1 0 0> 0.030 202.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.031 235.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.032 106.8
Au (mp-81) <1 0 0> <1 0 1> 0.044 245.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.045 233.4
Te2W (mp-22693) <1 0 0> <1 0 1> 0.046 98.0
Te2W (mp-22693) <1 0 1> <1 0 0> 0.046 101.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.052 284.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.055 269.6
InP (mp-20351) <1 1 1> <0 0 1> 0.056 249.1
Mg (mp-153) <0 0 1> <0 0 1> 0.057 35.6
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.059 273.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.061 67.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.064 175.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.067 269.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.067 291.8
Ag (mp-124) <1 0 0> <1 0 1> 0.070 245.1
BN (mp-984) <1 0 1> <1 0 1> 0.073 245.1
BN (mp-984) <1 0 0> <0 0 1> 0.074 213.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.075 249.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.077 142.4
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.081 273.4
AlN (mp-661) <1 1 1> <1 0 0> 0.081 202.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 29 22 0 0 0
29 58 22 0 0 0
22 22 58 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
23.9 -9.7 -5.4 0 0 0
-9.7 23.9 -5.4 0 0 0
-5.4 -5.4 21.4 0 0 0
0 0 0 115.8 0 0
0 0 0 0 115.8 0
0 0 0 0 0 67.2
Shear Modulus GV
13 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
80
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Tl_d
Final Energy/Atom
-1.8264 eV
Corrected Energy
-14.6111 eV
-14.6111 eV = -14.6111 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)