material

Li3Mg

ID:

mp-976139

DOI:

10.17188/1314986


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
-0.025 eV

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

Energy Above Hull / Atom
0.006 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
Pmm2 [25]
Hall
P 2 2
Point Group
mm2
Crystal System
orthorhombic

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]
Te2W (mp-22693) <0 1 0> <0 1 0> 0.000 162.0
Te2W (mp-22693) <1 1 0> <0 1 1> 0.000 111.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.000 76.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.000 287.6
InAs (mp-20305) <1 1 0> <0 1 0> 0.001 162.0
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.001 162.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.001 46.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.002 61.5
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.002 153.6
Ni (mp-23) <1 1 0> <1 0 0> 0.005 52.3
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.006 129.6
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.006 276.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.006 78.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.006 153.6
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.009 113.4
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.009 303.3
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.009 129.6
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.010 145.8
GaN (mp-804) <1 1 1> <1 0 0> 0.012 183.0
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.012 226.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.014 153.8
CdS (mp-672) <1 1 0> <0 0 1> 0.015 199.7
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.016 210.6
Mg (mp-153) <0 0 1> <0 1 0> 0.016 210.6
GaP (mp-2490) <1 1 0> <1 0 1> 0.017 303.3
Au (mp-81) <1 1 0> <1 1 0> 0.017 123.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.020 48.6
Mg (mp-153) <1 0 1> <0 1 0> 0.020 113.4
Ag (mp-124) <1 1 0> <1 1 0> 0.021 123.0
AlN (mp-661) <1 1 0> <0 0 1> 0.021 107.5
CdSe (mp-2691) <1 1 0> <0 1 0> 0.021 162.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.021 210.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.021 210.6
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.022 243.0
BN (mp-984) <1 0 0> <0 0 1> 0.022 76.8
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.022 267.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.024 243.0
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.024 243.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.024 156.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.024 303.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.025 153.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.025 130.7
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.026 215.1
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.029 210.6
GaTe (mp-542812) <1 1 0> <0 1 0> 0.029 194.4
GaSb (mp-1156) <1 1 0> <0 1 0> 0.029 162.0
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.031 200.9
CdS (mp-672) <1 0 0> <0 1 0> 0.032 145.8
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.032 89.3
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.032 303.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 3 7 0 0 0
3 36 18 0 0 0
7 18 35 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
23.2 0.7 -4.9 0 0 0
0.7 38.5 -20.6 0 0 0
-4.9 -20.6 40.9 0 0 0
0 0 0 96.3 0 0
0 0 0 0 104.5 0
0 0 0 0 0 445.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
3.35
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
80
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8550 eV
Corrected Energy
-7.4198 eV
-7.4198 eV = -7.4198 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)