material

Li2Mg

ID:

mp-977218

DOI:

10.17188/1315539


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
-0.021 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
1.02 g/cm3

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

Decomposes To
LiMg + Li5Mg
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%)

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]
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.002 258.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.003 156.7
BN (mp-984) <0 0 1> <0 1 0> 0.003 109.7
CdTe (mp-406) <1 1 0> <0 1 1> 0.003 309.9
GaP (mp-2490) <1 1 0> <0 1 1> 0.004 258.2
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.005 141.1
Au (mp-81) <1 1 0> <0 1 0> 0.008 172.4
AlN (mp-661) <1 0 0> <0 1 0> 0.012 15.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.012 246.0
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.013 203.8
Ag (mp-124) <1 1 0> <0 1 0> 0.013 172.4
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.014 280.9
SiC (mp-7631) <1 0 0> <0 1 0> 0.015 47.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.015 246.0
SiC (mp-11714) <1 0 1> <0 1 1> 0.016 258.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.017 196.8
SiC (mp-11714) <1 0 0> <0 1 0> 0.017 31.3
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.018 172.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.019 246.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.019 246.0
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.019 258.2
Cu (mp-30) <1 1 1> <0 1 0> 0.021 203.8
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.022 172.4
BN (mp-984) <1 0 0> <0 1 0> 0.024 78.4
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.025 172.4
ZnO (mp-2133) <1 1 0> <0 1 0> 0.027 329.1
Ag (mp-124) <1 0 0> <0 1 0> 0.027 172.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.027 246.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.030 98.4
CdS (mp-672) <1 0 1> <0 1 1> 0.032 258.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.033 344.5
AlN (mp-661) <1 1 1> <0 1 0> 0.033 172.4
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.034 203.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.034 246.0
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.035 206.6
TiO2 (mp-390) <1 0 1> <0 1 0> 0.035 360.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.036 246.0
Au (mp-81) <1 0 0> <0 1 0> 0.040 172.4
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.040 103.3
LaF3 (mp-905) <0 0 1> <0 1 0> 0.041 313.5
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.041 313.5
TePb (mp-19717) <1 1 0> <0 1 1> 0.044 309.9
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.048 156.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.049 246.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.049 98.4
Si (mp-149) <1 1 0> <0 1 1> 0.050 258.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.050 49.2
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.051 172.4
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.052 156.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.052 49.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
61 2 5 0 0 0
2 36 19 0 0 0
5 19 37 0 0 0
0 0 0 7 0 0
0 0 0 0 11 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
16.6 0.4 -2.5 0 0 0
0.4 37.7 -19.1 0 0 0
-2.5 -19.1 37 0 0 0
0 0 0 135.1 0 0
0 0 0 0 88 0
0 0 0 0 0 255.5
Shear Modulus GV
12 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
2.39
Poisson's Ratio
0.29

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.3236 0.028 4
CrFeCoNi (mp-1012640) 0.2083 0.057 4
Nd3Zr (mp-976751) 0.1236 0.148 2
Rb3Ca (mp-974635) 0.1186 0.176 2
Li2Mg (mp-982380) 0.1058 0.006 2
Al3Fe (mp-984873) 0.1255 0.084 2
Sr3Bi (mp-972249) 0.1221 0.177 2
Cr7Ni20Mo3 (mp-768654) 0.3312 0.014 3
Cr8Ni50Mo17 (mp-766895) 0.3445 0.027 3
Cr22Ni50Mo3 (mp-767825) 0.3150 0.000 3
Cr7Ni20Mo3 (mp-768498) 0.3238 0.006 3
Cr11Ni40Mo9 (mp-771746) 0.3310 0.029 3
Xe (mp-570510) 0.2732 0.000 1
Zr (mp-131) 0.2741 0.000 1
Pr (mp-567630) 0.2708 0.012 1
Sm (mp-68) 0.2706 0.031 1
Gd (mp-155) 0.2744 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
76
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8248 eV
Corrected Energy
-10.9490 eV
-10.9490 eV = -10.9490 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)