material

LiMg

ID:

mp-976262

DOI:

10.17188/1315071


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
-0.044 eV

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

Energy Above Hull / Atom
0.013 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
1.26 g/cm3

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

Decomposes To
LiMg
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]
BN (mp-984) <0 0 1> <1 0 0> 0.001 191.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.003 143.6
AlN (mp-661) <1 1 0> <0 0 1> 0.006 108.6
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.010 197.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.011 181.0
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.012 253.4
Si (mp-149) <1 1 0> <0 0 1> 0.012 253.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.012 325.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.013 233.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.016 325.9
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.016 221.8
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.019 221.8
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.020 155.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.021 287.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.023 253.4
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.023 215.5
Cu (mp-30) <1 0 0> <1 1 0> 0.024 77.7
Ge (mp-32) <1 1 0> <0 0 1> 0.029 325.9
C (mp-48) <0 0 1> <1 1 0> 0.030 233.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.030 215.5
C (mp-66) <1 1 0> <1 0 0> 0.031 71.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.031 119.7
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.036 311.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.037 181.0
PbSe (mp-2201) <1 1 0> <0 1 0> 0.038 221.8
C (mp-66) <1 0 0> <1 1 0> 0.042 77.7
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.042 98.9
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.042 221.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.044 233.1
GaN (mp-804) <1 0 1> <1 1 1> 0.045 266.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.045 108.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.048 325.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.048 239.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.048 289.6
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.049 311.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.050 119.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.051 217.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.051 181.0
GaSb (mp-1156) <1 1 0> <0 1 0> 0.051 221.8
Si (mp-149) <1 0 0> <0 0 1> 0.054 181.0
Au (mp-81) <1 0 0> <1 0 0> 0.054 335.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.055 181.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.055 108.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.056 191.5
Mg (mp-153) <1 1 1> <1 0 0> 0.057 119.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.059 253.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.059 311.2
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.060 221.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.062 181.0
CdSe (mp-2691) <1 1 0> <0 1 0> 0.062 221.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 13 23 0 -1 0
13 44 20 0 -1 0
23 20 31 0 -0 0
0 0 0 27 0 -0
-1 -1 -0 0 29 0
0 0 0 -0 0 21
Compliance Tensor Sij (10-12Pa-1)
41 1.3 -30.5 0 0.9 0
1.3 32.1 -21 0 1 0
-30.5 -21 66.9 0 -1.2 0
0 0 0 37 0 0.1
0.9 1 -1.2 0 34.6 0
0 0 0 0.1 0 47.4
Shear Modulus GV
19 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
2.24
Poisson's Ratio
0.23

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
-1.7957 eV
Corrected Energy
-10.7741 eV
-10.7741 eV = -10.7741 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)