material

Li2Mg

ID:

mp-977218

DOI:

10.17188/1315539


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
-0.021 eV

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

Energy Above Hull / Atom
0.019 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
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]
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.002 258.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.003 156.7
BN (mp-984) <0 0 1> <0 1 0> 0.003 109.7
CdTe (mp-406) <1 1 0> <0 1 1> 0.003 309.9
GaP (mp-2490) <1 1 0> <0 1 1> 0.004 258.2
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.005 141.1
Au (mp-81) <1 1 0> <0 1 0> 0.008 172.4
AlN (mp-661) <1 0 0> <0 1 0> 0.012 15.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.012 246.0
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.013 203.8
Ag (mp-124) <1 1 0> <0 1 0> 0.013 172.4
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.014 280.9
SiC (mp-7631) <1 0 0> <0 1 0> 0.015 47.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.015 246.0
SiC (mp-11714) <1 0 1> <0 1 1> 0.016 258.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.017 196.8
SiC (mp-11714) <1 0 0> <0 1 0> 0.017 31.3
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.018 172.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.019 246.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.019 246.0
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.019 258.2
Cu (mp-30) <1 1 1> <0 1 0> 0.021 203.8
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.022 172.4
BN (mp-984) <1 0 0> <0 1 0> 0.024 78.4
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.025 172.4
ZnO (mp-2133) <1 1 0> <0 1 0> 0.027 329.1
Ag (mp-124) <1 0 0> <0 1 0> 0.027 172.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.027 246.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.030 98.4
CdS (mp-672) <1 0 1> <0 1 1> 0.032 258.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.033 344.5
AlN (mp-661) <1 1 1> <0 1 0> 0.033 172.4
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.034 203.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.034 246.0
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.035 206.6
TiO2 (mp-390) <1 0 1> <0 1 0> 0.035 360.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.036 246.0
Au (mp-81) <1 0 0> <0 1 0> 0.040 172.4
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.040 103.3
LaF3 (mp-905) <0 0 1> <0 1 0> 0.041 313.5
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.041 313.5
TePb (mp-19717) <1 1 0> <0 1 1> 0.044 309.9
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.048 156.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.049 246.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.049 98.4
Si (mp-149) <1 1 0> <0 1 1> 0.050 258.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.050 49.2
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.051 172.4
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.052 156.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.052 49.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
61 2 5 0 0 0
2 36 19 0 0 0
5 19 37 0 0 0
0 0 0 7 0 0
0 0 0 0 11 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
16.6 0.4 -2.5 0 0 0
0.4 37.7 -19.1 0 0 0
-2.5 -19.1 37 0 0 0
0 0 0 135.1 0 0
0 0 0 0 88 0
0 0 0 0 0 255.5
Shear Modulus GV
12 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
2.39
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
76
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8248 eV
Corrected Energy
-10.9490 eV
-10.9490 eV = -10.9490 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)