material

Mg2Pb

ID:

mp-20724

DOI:

10.17188/1195885


Tags: Lead magnesium (1/2) Magnesium plumbide (2/1) Magnesium lead (2/1)

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
-0.066 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
5.13 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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 239.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 239.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 191.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 191.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 95.7
Cu (mp-30) <1 1 0> <1 1 0> 0.002 203.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.006 203.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.007 248.6
Ag (mp-124) <1 1 0> <1 1 0> 0.010 270.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.018 191.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.025 191.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.034 203.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.038 270.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.038 191.4
C (mp-48) <0 0 1> <1 0 0> 0.040 335.0
InP (mp-20351) <1 1 0> <1 1 0> 0.047 203.0
InP (mp-20351) <1 1 1> <1 1 1> 0.047 248.6
Mg (mp-153) <1 1 1> <1 0 0> 0.051 239.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.059 270.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.059 191.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.068 239.3
CdS (mp-672) <0 0 1> <1 1 1> 0.071 248.6
AlN (mp-661) <0 0 1> <1 0 0> 0.073 335.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.074 143.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.077 203.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.086 239.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.088 135.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.089 270.7
CdS (mp-672) <1 0 0> <1 0 0> 0.091 143.6
Cu (mp-30) <1 0 0> <1 0 0> 0.092 239.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.092 191.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.107 239.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.109 191.4
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.111 143.6
CdS (mp-672) <1 1 0> <1 1 0> 0.115 203.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.127 67.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.129 82.9
Ni (mp-23) <1 1 0> <1 0 0> 0.136 239.3
Ni (mp-23) <1 1 1> <1 0 0> 0.139 335.0
C (mp-66) <1 1 0> <1 1 0> 0.160 203.0
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.168 165.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.187 239.3
Al (mp-134) <1 1 0> <1 1 0> 0.189 67.7
Al (mp-134) <1 1 1> <1 1 1> 0.191 82.9
BN (mp-984) <0 0 1> <1 0 0> 0.196 335.0
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.208 165.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.216 135.3
GaAs (mp-2534) <1 1 1> <1 0 0> 0.222 287.1
Ge (mp-32) <1 1 1> <1 0 0> 0.225 287.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.227 287.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 24 24 -0 0 -0
24 59 24 -0 0 -0
24 24 59 -0 0 -0
-0 -0 -0 23 -0 0
0 0 0 -0 23 -0
-0 -0 -0 0 -0 23
Compliance Tensor Sij (10-12Pa-1)
22.3 -6.5 -6.5 0 0 0
-6.5 22.3 -6.5 0 0 0
-6.5 -6.5 22.3 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Shear Modulus GV
21 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pb_d
Final Energy/Atom
-2.3619 eV
Corrected Energy
-7.0856 eV
-7.0856 eV = -7.0856 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151361
  • 150955
  • 104846
  • 409428
  • 166350
  • 642745
  • 151387

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)