material

Li5Mg

ID:

mp-981935

DOI:

10.17188/1316376


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
0.000 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
0.81 g/cm3

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

Decomposes To
Stable
Band Gap
0.097 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
R32 [155]
Hall
R 3 2"
Point Group
32
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 288.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.5
C (mp-66) <1 1 1> <0 0 1> 0.002 288.9
Mg (mp-153) <1 1 0> <0 0 1> 0.004 144.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.004 288.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 288.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 168.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 168.5
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.007 248.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.008 48.1
CsI (mp-614603) <1 0 0> <1 0 1> 0.008 248.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.008 337.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.008 192.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.009 192.6
CdS (mp-672) <0 0 1> <0 0 1> 0.009 288.9
Ni (mp-23) <1 0 0> <1 0 1> 0.012 248.0
GaN (mp-804) <0 0 1> <0 0 1> 0.015 168.5
Mg (mp-153) <0 0 1> <0 0 1> 0.016 168.5
Ni (mp-23) <1 1 0> <1 0 0> 0.017 158.1
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.019 248.0
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.023 248.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.023 144.4
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.025 165.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.026 288.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.027 79.1
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.029 137.0
Mg (mp-153) <1 0 0> <0 0 1> 0.029 216.7
GaN (mp-804) <1 1 0> <0 0 1> 0.032 144.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.032 361.1
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.033 248.0
GaN (mp-804) <1 0 0> <0 0 1> 0.033 216.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.035 158.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.035 313.0
BN (mp-984) <0 0 1> <0 0 1> 0.038 72.2
CdS (mp-672) <1 0 1> <0 0 1> 0.041 361.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.041 168.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.043 313.0
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.044 248.0
C (mp-66) <1 0 0> <0 0 1> 0.044 192.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.045 72.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.047 158.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.048 288.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.050 216.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.051 24.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.052 313.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.054 72.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.055 313.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.056 168.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.058 313.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.059 237.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 18 5 -0 0 0
18 29 5 0 0 0
5 5 43 0 0 0
-0 0 0 6 0 0
0 0 0 0 6 -0
0 0 0 0 -0 5
Compliance Tensor Sij (10-12Pa-1)
59.3 -37.6 -2.4 4.7 0 0
-37.6 59.3 -2.4 -4.7 0 0
-2.4 -2.4 24.1 0 0 0
4.7 -4.7 0 178 0 0
0 0 0 0 178 9.4
0 0 0 0 9.4 193.6
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
1.45
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
68
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv
Final Energy/Atom
-1.8790 eV
Corrected Energy
-11.2740 eV
-11.2740 eV = -11.2740 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)