material

Li5Mg

ID:

mp-865604

DOI:

10.17188/1310882


Material Details

Final Magnetic Moment
-0.002 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
-0.021 eV

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

Energy Above Hull / Atom
< 0.001 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg14GaSi (mp-1026677) 0.0147 0.045 3
LiMg14Sb (mp-1026784) 0.0128 0.064 3
Mg14CdGa (mp-1026447) 0.0074 0.014 3
Mg14AlSi (mp-1028210) 0.0099 0.049 3
NaMg6Cd (mp-1017287) 0.0083 0.058 3
Cr8Ni50Mo15W2 (mp-767372) 0.2611 0.030 4
CrFeCoNi (mp-1012640) 0.2129 0.060 4
CrFeCoNi (mp-1096923) 0.4057 0.132 4
Pr3I (mp-975592) 0.0072 0.346 2
Au3S (mp-984597) 0.0046 0.399 2
MnCu3 (mp-974747) 0.0077 0.098 2
Mg7Cd (mp-1016253) 0.0077 0.016 2
Re3W (mp-974408) 0.0072 0.129 2
Cu (mp-989782) 0.0099 0.006 1
Ar (mp-568145) 0.0091 0.001 1
Ni (mp-10257) 0.0093 0.027 1
N2 (mp-12103) 0.0101 0.000 1
Ba (mp-56) 0.0094 0.016 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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)