material

Li2Mg

ID:

mp-976843

DOI:

10.17188/1315377


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
-0.033 eV

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

Energy Above Hull / Atom
0.007 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
1.03 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Mg (mp-153) <1 0 0> <1 0 0> 0.002 67.1
Cu (mp-30) <1 1 0> <1 1 0> 0.005 240.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.006 182.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.006 182.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.007 287.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.009 255.6
BN (mp-984) <1 0 1> <1 0 1> 0.012 239.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.013 268.4
Ag (mp-124) <1 1 1> <1 1 0> 0.013 240.8
Au (mp-81) <1 1 1> <1 1 0> 0.014 240.8
KCl (mp-23193) <1 0 0> <1 0 1> 0.015 287.5
MgO (mp-1265) <1 0 0> <0 1 1> 0.016 255.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.017 182.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.018 182.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.022 182.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.022 182.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.023 287.5
Mg (mp-153) <0 0 1> <1 0 0> 0.024 156.6
GaN (mp-804) <1 0 0> <1 0 0> 0.025 67.1
BN (mp-984) <1 0 0> <1 0 0> 0.025 134.2
ZrO2 (mp-2858) <1 0 0> <1 1 -1> 0.028 85.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.030 182.5
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.033 335.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.033 44.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.034 201.3
CdS (mp-672) <1 0 1> <0 0 1> 0.034 292.1
Au (mp-81) <1 0 0> <1 0 -1> 0.036 296.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.037 156.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.037 156.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.037 255.6
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.037 67.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.039 290.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.041 246.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.043 246.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.043 255.6
Al (mp-134) <1 1 0> <0 0 1> 0.046 182.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.047 223.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.049 109.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.049 219.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.049 182.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.051 255.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.053 219.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.053 255.6
C (mp-48) <1 0 0> <1 0 0> 0.058 134.2
C (mp-48) <1 0 1> <0 0 1> 0.058 182.5
Ni (mp-23) <1 1 0> <1 0 0> 0.059 246.0
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.059 239.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.059 182.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.062 160.6
YAlO3 (mp-3792) <0 0 1> <1 1 -1> 0.062 85.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 19 21 0 -1 0
19 43 5 0 0 0
21 5 35 0 0 0
0 0 0 7 0 -0
-1 0 0 0 22 0
0 0 0 -0 0 25
Compliance Tensor Sij (10-12Pa-1)
-8203.6 3063.7 4537.1 0 -484.4 0
3063.7 -1120.6 -1697.5 0 180.5 0
4537.1 -1697.5 -2480.1 0 267.6 0
0 0 0 137.2 0 2.3
-484.4 180.5 267.6 0 16.1 0
0 0 0 2.3 0 40
Shear Modulus GV
14 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
466 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
-343.59
Poisson's Ratio
0.49

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
100
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8368 eV
Corrected Energy
-11.0207 eV
-11.0207 eV = -11.0207 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)