material

LiMg2

ID:

mp-973374

DOI:

10.17188/1314096


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
-0.041 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
1.43 g/cm3

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

Decomposes To
LiMg2
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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 153.3
AlN (mp-661) <1 0 1> <0 1 0> 0.003 143.1
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.003 174.9
C (mp-48) <1 1 0> <0 1 1> 0.006 267.6
AlN (mp-661) <0 0 1> <0 0 1> 0.006 51.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.006 317.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.009 153.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.009 255.5
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.012 214.1
MoSe2 (mp-1634) <1 1 1> <0 1 1> 0.012 267.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.013 153.3
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.022 333.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.023 196.7
C (mp-48) <1 1 1> <0 1 1> 0.024 267.6
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.031 206.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.031 82.5
GaP (mp-2490) <1 1 0> <0 0 1> 0.032 255.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.034 306.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.034 159.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.034 102.2
CdS (mp-672) <0 0 1> <0 1 0> 0.037 317.9
TiO2 (mp-390) <0 0 1> <0 1 0> 0.038 159.0
Si (mp-149) <1 1 0> <0 0 1> 0.038 255.5
Au (mp-81) <1 0 0> <0 1 0> 0.040 174.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.040 255.5
TeO2 (mp-2125) <1 1 1> <0 1 0> 0.041 206.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.046 255.5
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.047 267.6
TiO2 (mp-390) <1 0 0> <1 1 1> 0.047 295.1
AlN (mp-661) <1 1 0> <1 0 0> 0.047 82.5
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.050 174.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.050 255.5
AlN (mp-661) <1 0 0> <0 1 0> 0.051 15.9
GaAs (mp-2534) <1 1 1> <0 1 0> 0.054 286.1
Ge (mp-32) <1 1 1> <0 1 0> 0.056 286.1
Ag (mp-124) <1 0 0> <0 1 0> 0.056 174.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.056 255.5
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.057 286.1
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.058 143.1
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.062 204.4
SiC (mp-7631) <1 0 0> <0 1 0> 0.063 47.7
CdTe (mp-406) <1 1 0> <0 0 1> 0.063 306.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.064 31.8
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.066 174.9
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.066 174.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.068 255.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.070 255.5
BN (mp-984) <0 0 1> <0 1 0> 0.070 111.3
C (mp-66) <1 1 1> <0 1 0> 0.071 174.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.071 306.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 8 10 0 0 0
8 41 30 0 0 0
10 30 49 0 0 0
0 0 0 7 0 0
0 0 0 0 16 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
14.6 -1 -2.3 0 0 0
-1 43.8 -26.7 0 0 0
-2.3 -26.7 37.2 0 0 0
0 0 0 151.4 0 0
0 0 0 0 64 0
0 0 0 0 0 76.8
Shear Modulus GV
15 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
1.73
Poisson's Ratio
0.30

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
-1.7397 eV
Corrected Energy
-10.4379 eV
-10.4379 eV = -10.4379 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)