material

LiMg2
ID:

mp-973455
DOI:

10.17188/1314116

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
NM
Formation Energy / Atom
-0.042 eV

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

Energy Above Hull / Atom
0.018 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
1.46 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.000 366.0
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.001 261.6
TbScO3 (mp-31119) <0 1 0> <1 0 -1> 0.003 261.6
Ni (mp-23) <1 1 1> <1 0 1> 0.006 254.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.006 219.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.007 268.4
CeO2 (mp-20194) <1 1 0> <1 0 -1> 0.007 336.4
Si (mp-149) <1 1 0> <1 0 -1> 0.008 336.4
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.011 221.3
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> 0.012 112.1
LiGaO2 (mp-5854) <0 1 0> <1 0 -1> 0.013 261.6
DyScO3 (mp-31120) <0 0 1> <1 0 -1> 0.015 186.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.016 219.6
Cu (mp-30) <1 1 1> <1 0 0> 0.020 366.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.025 317.2
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.026 155.4
AlN (mp-661) <1 0 0> <1 0 1> 0.027 203.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.030 317.2
WS2 (mp-224) <0 0 1> <1 0 -1> 0.030 336.4
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.030 336.4
Cu (mp-30) <1 1 0> <1 0 0> 0.030 73.2
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.030 122.0
Cu (mp-30) <1 0 0> <1 1 0> 0.031 77.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.036 122.0
Mg (mp-153) <0 0 1> <1 0 -1> 0.037 336.4
TbScO3 (mp-31119) <0 0 1> <1 0 -1> 0.037 186.9
AlN (mp-661) <0 0 1> <1 0 0> 0.039 292.8
CdS (mp-672) <0 0 1> <1 0 0> 0.039 122.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.040 219.6
C (mp-66) <1 1 0> <1 0 0> 0.042 73.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.043 170.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.044 170.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.045 195.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.045 219.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.047 317.2
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.047 261.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.047 341.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.050 195.2
C (mp-48) <1 1 1> <1 0 -1> 0.050 336.4
Mg (mp-153) <1 0 1> <1 0 0> 0.052 170.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.056 170.8
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.056 195.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.056 195.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.059 341.6
GdScO3 (mp-5690) <0 1 0> <1 0 -1> 0.059 261.6
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.059 295.0
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.060 219.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.063 195.2
C (mp-66) <1 0 0> <1 1 0> 0.064 77.7
CdS (mp-672) <1 0 0> <1 0 0> 0.065 146.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
44 20 26 0 -0 0
20 38 29 0 -1 0
26 29 35 0 -1 0
0 0 0 37 0 0
-0 -1 -1 0 37 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
42.9 6.3 -37.8 0 -0.6 0
6.3 70 -62.7 0 -0.5 0
-37.8 -62.7 109.5 0 1.7 0
0 0 0 27.2 0 0
-0.6 -0.5 1.7 0 27.1 0
0 0 0 0 0 33.4
Shear Modulus GV
24 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
7.00
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnGaNi2 (mp-606675) 0.5708 0.268 3
Zn3Ga4Pd7 (mp-30662) 0.7329 0.018 3
MnGaNi2 (mp-604537) 0.4676 0.029 3
Na5LiN2 (mp-568700) 0.7249 0.478 3
YMg5 (mp-981252) 0.4699 0.051 2
LiMg (mp-976262) 0.3858 0.028 2
LiMg (mp-976244) 0.4498 0.019 2
Zr2Pd (mp-266) 0.5571 0.000 2
La2Mg (mp-1094177) 0.5111 0.030 2
Rb (mp-656615) 0.7174 0.023 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
-1.7429 eV
Corrected Energy
-10.4572 eV
-10.4572 eV = -10.4572 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)