material

Li2MgPb

ID:

mp-30758

DOI:

10.17188/1205118


Tags: Lithium magnesium lead (2/1/1)

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
Unknown
Formation Energy / Atom
-0.261 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
5.11 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.001 161.6
GaN (mp-804) <0 0 1> <1 1 1> 0.002 80.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.004 132.0
C (mp-66) <1 1 0> <1 1 0> 0.004 198.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.004 242.5
GaN (mp-804) <1 1 0> <1 1 0> 0.007 264.0
Au (mp-81) <1 1 0> <1 1 0> 0.008 198.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.013 264.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.017 186.6
Cu (mp-30) <1 0 0> <1 0 0> 0.017 233.3
CdS (mp-672) <1 1 0> <1 1 0> 0.018 198.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.020 280.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.029 80.8
Ag (mp-124) <1 1 0> <1 1 0> 0.029 198.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.032 280.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.032 242.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.033 280.0
CdS (mp-672) <0 0 1> <1 1 1> 0.034 242.5
GaP (mp-2490) <1 1 1> <1 1 0> 0.035 264.0
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.036 264.0
C (mp-66) <1 0 0> <1 0 0> 0.041 233.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.044 264.0
InP (mp-20351) <1 1 0> <1 1 0> 0.049 198.0
InP (mp-20351) <1 1 1> <1 1 1> 0.052 242.5
Mg (mp-153) <1 1 0> <1 1 0> 0.059 264.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.062 280.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.067 326.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.070 326.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.076 264.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.078 330.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.081 233.3
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.084 161.6
BN (mp-984) <1 0 0> <1 0 0> 0.085 233.3
Si (mp-149) <1 1 1> <1 1 0> 0.090 264.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.091 233.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.091 233.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.091 233.3
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.093 264.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.097 330.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.103 186.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.114 186.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.122 132.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.124 186.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.125 186.6
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.126 330.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.128 233.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.131 233.3
Si (mp-149) <1 0 0> <1 0 0> 0.133 233.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.156 93.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.164 132.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 26 26 0 0 0
26 40 26 0 0 0
26 26 40 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
51.1 -20.1 -20.1 0 0 0
-20.1 51.1 -20.1 0 0 0
-20.1 -20.1 51.1 0 0 0
0 0 0 26.3 0 0
0 0 0 0 26.3 0
0 0 0 0 0 26.3
Shear Modulus GV
26 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
4.33
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv Pb_d
Final Energy/Atom
-2.5390 eV
Corrected Energy
-10.1560 eV
-10.1560 eV = -10.1560 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 174025
  • 104746

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)