material

Li3Mg

ID:

mp-976254

DOI:

10.17188/1315064


Material Details

Final Magnetic Moment
0.102 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
-0.026 eV

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

Energy Above Hull / Atom
0.005 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
LiMg + 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
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%)

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:
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8565 eV
Corrected Energy
-7.4259 eV
-7.4259 eV = -7.4259 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)