material

Li2Mg

ID:

mp-976843

DOI:

10.17188/1315377


Material Details

Final Magnetic Moment
-0.003 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
-0.030 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
1.03 g/cm3

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

Decomposes To
Li3Mg + 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 ↑ ↓

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]
Mg (mp-153) <1 0 0> <1 0 0> 0.002 67.1
Cu (mp-30) <1 1 0> <1 1 0> 0.005 240.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.006 182.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.006 182.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.007 287.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.009 255.6
BN (mp-984) <1 0 1> <1 0 1> 0.012 239.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.013 268.4
Ag (mp-124) <1 1 1> <1 1 0> 0.013 240.8
Au (mp-81) <1 1 1> <1 1 0> 0.014 240.8
KCl (mp-23193) <1 0 0> <1 0 1> 0.015 287.5
MgO (mp-1265) <1 0 0> <0 1 1> 0.016 255.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.017 182.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.018 182.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.022 182.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.022 182.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.023 287.5
Mg (mp-153) <0 0 1> <1 0 0> 0.024 156.6
GaN (mp-804) <1 0 0> <1 0 0> 0.025 67.1
BN (mp-984) <1 0 0> <1 0 0> 0.025 134.2
ZrO2 (mp-2858) <1 0 0> <1 1 -1> 0.028 85.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.030 182.5
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.033 335.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.033 44.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.034 201.3
CdS (mp-672) <1 0 1> <0 0 1> 0.034 292.1
Au (mp-81) <1 0 0> <1 0 -1> 0.036 296.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.037 156.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.037 156.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.037 255.6
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.037 67.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.039 290.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.041 246.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.043 246.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.043 255.6
Al (mp-134) <1 1 0> <0 0 1> 0.046 182.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.047 223.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.049 109.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.049 219.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.049 182.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.051 255.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.053 219.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.053 255.6
C (mp-48) <1 0 0> <1 0 0> 0.058 134.2
C (mp-48) <1 0 1> <0 0 1> 0.058 182.5
Ni (mp-23) <1 1 0> <1 0 0> 0.059 246.0
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.059 239.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.059 182.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.062 160.6
YAlO3 (mp-3792) <0 0 1> <1 1 -1> 0.062 85.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 19 21 0 -1 0
19 43 5 0 0 0
21 5 35 0 0 0
0 0 0 7 0 -0
-1 0 0 0 22 0
0 0 0 -0 0 25
Compliance Tensor Sij (10-12Pa-1)
-8203.6 3063.7 4537.1 0 -484.4 0
3063.7 -1120.6 -1697.5 0 180.5 0
4537.1 -1697.5 -2480.1 0 267.6 0
0 0 0 137.2 0 2.3
-484.4 180.5 267.6 0 16.1 0
0 0 0 2.3 0 40
Shear Modulus GV
14 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
466 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
-343.59
Poisson's Ratio
0.49

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbMg6Al (mp-1023300) 0.4631 0.276 3
CaHfMg6 (mp-1023224) 0.4194 0.121 3
SrMg6Zr (mp-1022492) 0.4446 0.192 3
Mg6FeB (mp-1022181) 0.4301 0.559 3
Mg6NiBi (mp-1021703) 0.4571 0.145 3
TmMg5 (mp-978991) 0.1999 0.043 2
MgSb (mp-1094204) 0.4249 0.236 2
Mg2Zn (mp-1094503) 0.3684 0.029 2
Ce2Mg (mp-1095020) 0.3898 0.059 2
Ce2Mg (mp-1038860) 0.3910 0.056 2
Mn (mp-542909) 0.6274 0.052 1
W (mp-1065340) 0.5492 0.500 1
Cs (mp-1012110) 0.6782 0.010 1
Ga (mp-1007857) 0.6679 0.028 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
-1.8368 eV
Corrected Energy
-11.0207 eV
-11.0207 eV = -11.0207 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)