material

LiMg2

ID:

mp-865939

DOI:

10.17188/1311116


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
-0.060 eV

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

Energy Above Hull / Atom
0.000 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
1.47 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 108.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 96.1
Ag (mp-124) <1 0 0> <0 0 1> 0.001 156.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.002 180.1
Au (mp-81) <1 0 0> <0 0 1> 0.002 156.1
Si (mp-149) <1 0 0> <0 0 1> 0.003 60.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.004 60.0
Ge (mp-32) <1 0 0> <0 0 1> 0.004 300.2
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.006 190.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.009 156.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.011 180.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.012 252.2
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.012 190.2
InP (mp-20351) <1 1 0> <0 0 1> 0.012 252.2
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.014 190.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.017 156.1
C (mp-48) <1 0 0> <1 1 0> 0.019 153.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.020 60.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.021 252.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.023 264.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.023 156.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.026 156.1
C (mp-48) <0 0 1> <0 0 1> 0.027 84.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.027 156.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.028 108.1
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.030 190.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.030 252.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.032 108.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.034 266.3
C (mp-48) <1 1 0> <0 0 1> 0.035 300.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.035 72.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.038 60.0
AlN (mp-661) <1 0 1> <0 0 1> 0.041 264.2
CdS (mp-672) <1 0 0> <0 0 1> 0.041 144.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.044 204.2
AlN (mp-661) <1 1 1> <1 0 1> 0.047 114.1
Mg (mp-153) <1 1 0> <1 0 1> 0.049 114.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.053 190.2
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.054 209.8
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.056 114.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.057 216.2
Cu (mp-30) <1 1 0> <0 0 1> 0.061 204.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.066 216.2
CdS (mp-672) <1 1 0> <1 0 1> 0.068 152.2
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.069 209.8
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.072 262.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.074 108.1
Al (mp-134) <1 1 0> <1 1 0> 0.076 204.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.076 156.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.076 180.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 21 24 0 0 0
21 43 24 0 0 0
24 24 44 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
36 -10.5 -13.7 0 0 0
-10.5 36 -13.7 0 0 0
-13.7 -13.7 37.5 0 0 0
0 0 0 26.8 0 0
0 0 0 0 26.8 0
0 0 0 0 0 28.2
Shear Modulus GV
26 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
2.27
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
183
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.7588 eV
Corrected Energy
-5.2764 eV
-5.2764 eV = -5.2764 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)