material

Li3Mg

ID:

mp-976139

DOI:

10.17188/1314986


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
-0.023 eV

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

Energy Above Hull / Atom
0.009 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
Li3Mg
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
Pmm2 [25]
Hall
P 2 2
Point Group
mm2
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2W (mp-22693) <0 1 0> <0 1 0> 0.000 162.0
Te2W (mp-22693) <1 1 0> <0 1 1> 0.000 111.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.000 76.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.000 287.6
InAs (mp-20305) <1 1 0> <0 1 0> 0.001 162.0
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.001 162.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.001 46.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.002 61.5
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.002 153.6
Ni (mp-23) <1 1 0> <1 0 0> 0.005 52.3
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.006 129.6
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.006 276.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.006 78.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.006 153.6
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.009 113.4
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.009 303.3
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.009 129.6
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.010 145.8
GaN (mp-804) <1 1 1> <1 0 0> 0.012 183.0
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.012 226.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.014 153.8
CdS (mp-672) <1 1 0> <0 0 1> 0.015 199.7
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.016 210.6
Mg (mp-153) <0 0 1> <0 1 0> 0.016 210.6
GaP (mp-2490) <1 1 0> <1 0 1> 0.017 303.3
Au (mp-81) <1 1 0> <1 1 0> 0.017 123.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.020 48.6
Mg (mp-153) <1 0 1> <0 1 0> 0.020 113.4
Ag (mp-124) <1 1 0> <1 1 0> 0.021 123.0
AlN (mp-661) <1 1 0> <0 0 1> 0.021 107.5
CdSe (mp-2691) <1 1 0> <0 1 0> 0.021 162.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.021 210.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.021 210.6
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.022 243.0
BN (mp-984) <1 0 0> <0 0 1> 0.022 76.8
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.022 267.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.024 243.0
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.024 243.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.024 156.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.024 303.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.025 153.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.025 130.7
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.026 215.1
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.029 210.6
GaTe (mp-542812) <1 1 0> <0 1 0> 0.029 194.4
GaSb (mp-1156) <1 1 0> <0 1 0> 0.029 162.0
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.031 200.9
CdS (mp-672) <1 0 0> <0 1 0> 0.032 145.8
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.032 89.3
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.032 303.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 3 7 0 0 0
3 36 18 0 0 0
7 18 35 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
23.2 0.7 -4.9 0 0 0
0.7 38.5 -20.6 0 0 0
-4.9 -20.6 40.9 0 0 0
0 0 0 96.3 0 0
0 0 0 0 104.5 0
0 0 0 0 0 445.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
3.35
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg6AlCd (mp-1023275) 0.0423 0.050 3
Mg14CdGa (mp-1026439) 0.0404 0.018 3
LiMg6Sn (mp-1021403) 0.0467 0.040 3
NaLiMg6 (mp-1021282) 0.0442 0.061 3
NaCaMg6 (mp-1099110) 0.0468 0.112 3
Cr8Ni50Mo15W2 (mp-767372) 0.2487 0.030 4
CrFeCoNi (mp-1012640) 0.1599 0.060 4
CrFeCoNi (mp-1096923) 0.3808 0.132 4
Ac3Nd (mp-985554) 0.0373 0.036 2
Pr3Cl (mp-975601) 0.0359 0.634 2
ZnPd3 (mp-971909) 0.0377 0.016 2
AlCo3 (mp-1080667) 0.0379 0.099 2
YMg (mp-1094413) 0.0342 0.154 2
Eu (mp-21462) 0.0581 0.023 1
Tc (mp-113) 0.0568 0.000 1
Gd (mp-155) 0.0587 0.000 1
Li (mp-10173) 0.0572 0.002 1
Zr (mp-131) 0.0587 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8550 eV
Corrected Energy
-7.4198 eV
-7.4198 eV = -7.4198 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)