material

Ba5Al5Pb

ID:

mp-568809

DOI:

10.17188/1274709


Tags: Pentabarium pentaaluminide plumbide

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
-0.330 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
4.70 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.000 226.9
CdS (mp-672) <0 0 1> <0 0 1> 0.001 291.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.005 226.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.006 291.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.013 226.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.015 226.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.019 226.9
Mg (mp-153) <1 0 1> <0 0 1> 0.019 356.6
AlN (mp-661) <0 0 1> <0 0 1> 0.024 226.9
Ni (mp-23) <1 0 0> <0 0 1> 0.026 259.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.027 291.7
Cu (mp-30) <1 1 1> <0 0 1> 0.029 291.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.030 226.9
Mg (mp-153) <1 1 1> <1 0 1> 0.031 151.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.038 226.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.040 291.7
GaN (mp-804) <1 1 1> <1 0 1> 0.043 151.9
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.047 75.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.050 274.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.052 226.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.054 226.9
GaN (mp-804) <0 0 1> <0 0 1> 0.054 226.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.057 274.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.059 226.9
C (mp-66) <1 1 1> <0 0 1> 0.062 291.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.064 274.7
Ge (mp-32) <1 1 1> <0 0 1> 0.064 226.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.072 291.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.073 32.4
Al (mp-134) <1 0 0> <1 0 0> 0.074 274.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.080 226.9
SiC (mp-7631) <1 1 0> <0 0 1> 0.082 162.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.082 162.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.092 97.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.101 226.9
Ni (mp-23) <1 1 0> <0 0 1> 0.102 259.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.112 291.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.112 291.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.112 291.7
GaN (mp-804) <1 1 0> <1 1 0> 0.126 118.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.128 129.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.143 118.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.160 206.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.173 226.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.180 118.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.185 291.7
BN (mp-984) <1 0 1> <0 0 1> 0.198 226.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.200 32.4
Cu (mp-30) <1 0 0> <1 1 1> 0.208 246.5
AlN (mp-661) <1 0 0> <0 0 1> 0.211 291.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 11 20 0 0 0
11 51 20 0 0 0
20 20 55 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
22.9 -2.1 -7.6 0 0 0
-2.1 22.9 -7.6 0 0 0
-7.6 -7.6 23.8 0 0 0
0 0 0 61.7 0 0
0 0 0 0 61.7 0
0 0 0 0 0 50.1
Shear Modulus GV
18 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Al Pb_d
Final Energy/Atom
-3.2461 eV
Corrected Energy
-35.7071 eV
-35.7071 eV = -35.7071 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416337

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)