material

Li3Mg
ID:

mp-976254
DOI:

10.17188/1315064

Material Details

Final Magnetic Moment
0.007 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.030 eV

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

Energy Above Hull / Atom
0.004 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
0.93 g/cm3

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

Decomposes To
Li3Mg
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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
CdS (mp-672) <1 0 1> <1 0 0> -0.038 130.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> -0.020 279.4
BN (mp-984) <1 0 1> <1 0 0> -0.019 223.5
WS2 (mp-224) <0 0 1> <1 0 0> -0.018 186.3
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.018 186.3
PbS (mp-21276) <1 1 1> <1 0 0> -0.017 186.3
C (mp-66) <1 1 1> <1 0 0> -0.011 111.8
InP (mp-20351) <1 1 1> <1 0 0> -0.011 186.3
Mg (mp-153) <0 0 1> <1 0 0> -0.010 186.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> -0.009 111.8
ZnTe (mp-2176) <1 1 1> <1 0 0> -0.006 335.3
CdS (mp-672) <0 0 1> <1 0 0> -0.004 93.1
InAs (mp-20305) <1 1 1> <1 0 0> -0.003 335.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> -0.001 353.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 149.0
Cu (mp-30) <1 1 1> <1 0 0> 0.001 111.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.001 279.4
Si (mp-149) <1 0 0> <1 0 0> 0.001 149.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.004 223.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.006 149.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.006 225.8
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.007 225.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.007 210.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.007 210.7
GaN (mp-804) <1 0 0> <1 1 0> 0.009 184.4
C (mp-66) <1 0 0> <1 0 0> 0.010 167.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.010 279.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.010 225.8
Ge (mp-32) <1 0 0> <1 0 0> 0.010 167.6
Mg (mp-153) <1 0 0> <1 1 0> 0.010 184.4
Ni (mp-23) <1 1 0> <1 1 0> 0.012 52.7
C (mp-48) <1 1 1> <1 0 0> 0.014 204.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.015 242.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.015 105.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.018 353.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.018 149.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.019 225.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.020 316.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.020 316.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.021 225.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.021 131.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.021 93.1
BN (mp-984) <1 0 0> <1 1 0> 0.022 289.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.022 167.6
C (mp-48) <0 0 1> <1 0 0> 0.022 93.1
Cu (mp-30) <1 0 0> <1 0 0> 0.023 167.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.024 225.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.024 96.8
Al (mp-134) <1 0 0> <1 0 0> 0.025 149.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.025 184.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
16 20 20 0 0 0
20 16 20 0 0 0
20 20 16 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
-140.4 79 79 0 0 0
79 -140.4 79 0 0 0
79 79 -140.4 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Shear Modulus GV
10 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
-7 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
-11.79
Poisson's Ratio
0.47

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.034 3
LiCa6Ge (mp-12609) 0.0000 0.183 3
GaFeNi2 (mp-1065359) 0.0412 0.065 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.065 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
Rb3Cr (mp-975045) 0.0000 0.715 2
NdY3 (mp-974865) 0.0000 0.020 2
AcEr3 (mp-985300) 0.0000 0.076 2
Ni3Hg (mp-973884) 0.0000 0.221 2
Pm3Tl (mp-867199) 0.0000 0.000 2
U (mp-1008669) 0.0000 0.372 1
Rh (mp-74) 0.0000 0.000 1
Pb (mp-20483) 0.0000 0.000 1
Mg (mp-1056702) 0.0000 0.000 1
N2 (mp-1056857) 0.0000 0.000 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
-1.8615 eV
Corrected Energy
-7.4458 eV
-7.4458 eV = -7.4458 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)