material

Li3Mg

ID:

mp-976256

DOI:

10.17188/1315065


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
Fm3m [225]
Hall
-F 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]
C (mp-66) <1 1 0> <1 1 0> 0.000 199.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.000 243.8
CdS (mp-672) <1 1 0> <1 1 0> 0.001 199.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 187.7
Cu (mp-30) <1 0 0> <1 0 0> 0.001 234.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 234.6
CdS (mp-672) <0 0 1> <1 1 1> 0.005 243.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.005 132.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.007 162.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.009 281.6
InP (mp-20351) <1 1 0> <1 1 0> 0.010 199.1
GaN (mp-804) <0 0 1> <1 1 1> 0.010 81.3
InP (mp-20351) <1 1 1> <1 1 1> 0.010 243.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.016 281.6
GaN (mp-804) <1 1 0> <1 1 0> 0.017 265.5
Au (mp-81) <1 1 0> <1 1 0> 0.019 199.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.019 328.5
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.020 265.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.021 328.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.025 265.5
GaP (mp-2490) <1 1 1> <1 1 0> 0.027 265.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.035 281.6
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.038 331.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.038 265.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.039 81.3
Ag (mp-124) <1 1 0> <1 1 0> 0.040 199.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.041 187.7
BN (mp-984) <1 0 0> <1 0 0> 0.044 234.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.047 187.7
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.047 331.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.048 234.6
Si (mp-149) <1 0 0> <1 0 0> 0.051 234.6
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.051 162.6
C (mp-66) <1 0 0> <1 0 0> 0.051 234.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.053 234.6
Mg (mp-153) <1 1 0> <1 1 0> 0.057 265.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.061 281.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.062 93.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.067 187.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.071 187.7
Cu (mp-30) <1 1 0> <1 1 0> 0.071 199.1
GaAs (mp-2534) <1 1 1> <1 0 0> 0.073 281.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.078 265.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.078 331.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.079 331.8
CdS (mp-672) <1 0 0> <1 0 0> 0.083 140.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.083 234.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.085 199.1
AlN (mp-661) <1 0 1> <1 1 0> 0.087 331.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.088 243.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
24 17 17 0 0 0
17 24 17 0 0 0
17 17 24 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
101 -42 -42 0 0 0
-42 101 -42 0 0 0
-42 -42 101 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Shear Modulus GV
10 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
2.86
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8549 eV
Corrected Energy
-7.4195 eV
-7.4195 eV = -7.4195 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)