material

Li5Mg

ID:

mp-865604

DOI:

10.17188/1310882


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
-0.022 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
0.82 g/cm3

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

Decomposes To
Li5Mg
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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.000 142.6
AlN (mp-661) <1 1 1> <1 0 1> 0.002 142.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.005 289.2
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.005 206.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 168.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 168.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.007 315.5
Ni (mp-23) <1 1 0> <1 0 0> 0.008 52.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.009 192.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.010 48.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.010 210.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.012 236.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.013 236.6
GaN (mp-804) <0 0 1> <0 0 1> 0.014 168.6
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.015 257.6
LiF (mp-1138) <1 0 0> <1 0 1> 0.015 249.6
NaCl (mp-22862) <1 0 0> <1 1 1> 0.016 257.6
Mg (mp-153) <0 0 1> <0 0 1> 0.016 168.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.019 78.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.021 273.2
GaN (mp-804) <1 1 1> <1 0 0> 0.021 184.0
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.021 142.6
Al (mp-134) <1 1 0> <1 0 0> 0.023 210.3
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.027 289.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.027 131.5
AlN (mp-661) <1 0 0> <1 0 0> 0.027 78.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.027 288.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.030 227.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.030 52.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.033 273.2
InP (mp-20351) <1 1 0> <1 0 1> 0.033 249.6
MgO (mp-1265) <1 1 0> <1 0 1> 0.035 178.3
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.036 154.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.036 262.9
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.037 154.5
BN (mp-984) <0 0 1> <0 0 1> 0.038 72.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.038 210.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.039 168.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.041 313.0
SiC (mp-11714) <0 0 1> <1 0 1> 0.043 107.0
ZnO (mp-2133) <0 0 1> <1 0 1> 0.043 249.6
SiC (mp-7631) <0 0 1> <1 0 1> 0.044 107.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.045 131.5
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.045 206.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.046 157.7
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.047 249.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.048 262.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.048 262.9
C (mp-66) <1 1 1> <1 0 0> 0.048 131.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 16 6 0 0 0
16 30 6 0 0 0
6 6 40 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
49 -26.5 -3.1 0 0 0
-26.5 49 -3.1 0 0 0
-3.1 -3.1 25.6 0 0 0
0 0 0 179.8 0 0
0 0 0 0 179.8 0
0 0 0 0 0 150.9
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
1.01
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8788 eV
Corrected Energy
-11.2727 eV
-11.2727 eV = -11.2727 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)