material

Li2Mg

ID:

mp-977207

DOI:

10.17188/1315536


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
0.018 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
1.02 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 8.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 157.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.000 107.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 8.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 74.6
GaN (mp-804) <0 0 1> <0 0 1> 0.001 107.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 33.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.002 157.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.003 273.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 157.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.004 198.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.006 165.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.006 161.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.006 174.0
AlN (mp-661) <1 0 1> <0 0 1> 0.007 124.3
Cu (mp-30) <1 1 0> <0 0 1> 0.008 165.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.008 46.5
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.009 314.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.009 107.7
Cu (mp-30) <1 1 1> <0 0 1> 0.009 157.5
C (mp-48) <0 0 1> <0 0 1> 0.010 99.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.010 33.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.011 116.0
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.011 265.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.011 232.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.013 165.7
Ge (mp-32) <1 1 1> <0 0 1> 0.013 58.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.014 161.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.015 223.8
GaN (mp-804) <1 0 1> <0 0 1> 0.015 132.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.016 306.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.016 161.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.017 94.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.018 165.7
BN (mp-984) <1 1 1> <1 0 1> 0.018 236.2
GaAs (mp-2534) <1 1 0> <0 0 1> 0.018 232.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.018 207.2
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.018 215.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.019 207.2
CdS (mp-672) <1 1 1> <0 0 1> 0.019 157.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.020 314.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.021 241.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.022 66.3
BN (mp-984) <1 0 1> <0 0 1> 0.022 223.8
C (mp-66) <1 1 0> <1 1 0> 0.022 161.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.022 80.6
Au (mp-81) <1 0 0> <0 0 1> 0.023 174.0
AlN (mp-661) <1 1 1> <0 0 1> 0.024 140.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.025 232.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.026 149.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 27 7 0 0 0
27 31 7 0 0 0
7 7 44 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
147.3 -129.3 -2.8 0 0 0
-129.3 147.3 -2.8 0 0 0
-2.8 -2.8 23.9 0 0 0
0 0 0 228.9 0 0
0 0 0 0 228.9 0
0 0 0 0 0 553.1
Shear Modulus GV
6 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
5.32
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8254 eV
Corrected Energy
-10.9524 eV
-10.9524 eV = -10.9524 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)