material

BiPd2Pb

ID:

mp-30461

DOI:

10.17188/1204869


Tags: Bismuth lead palladium (1/1/2)

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
-0.298 eV

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

Energy Above Hull / Atom
0.001 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
11.98 g/cm3

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

Decomposes To
BiPd2Pb
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
Cm [8]
Hall
C 2y
Point Group
m
Crystal System
monoclinic

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.005 259.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.016 150.6
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.016 273.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.016 68.3
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.021 250.9
Au (mp-81) <1 0 0> <0 0 1> 0.022 259.6
CdSe (mp-2691) <1 1 0> <1 0 -1> 0.022 273.1
GaSb (mp-1156) <1 1 0> <1 0 -1> 0.024 273.1
Au (mp-81) <1 1 1> <1 0 -1> 0.032 273.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.032 324.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.033 150.6
PbSe (mp-2201) <1 1 0> <1 0 -1> 0.033 273.1
BN (mp-984) <1 0 0> <1 0 -1> 0.036 136.5
Ni (mp-23) <1 1 0> <1 1 -1> 0.039 157.7
AlN (mp-661) <1 1 0> <1 1 0> 0.046 191.4
Mg (mp-153) <1 0 1> <1 1 0> 0.052 319.0
NaCl (mp-22862) <1 1 0> <0 1 0> 0.052 275.9
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.053 197.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.054 250.9
C (mp-48) <0 0 1> <0 1 0> 0.057 78.8
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.063 354.7
AlN (mp-661) <1 0 1> <0 0 1> 0.067 194.7
InP (mp-20351) <1 0 0> <0 1 0> 0.070 354.7
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.076 273.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.079 324.5
CeO2 (mp-20194) <1 1 1> <1 0 -1> 0.081 204.8
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.083 78.8
TiO2 (mp-390) <0 0 1> <1 0 -1> 0.085 204.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.086 324.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.086 324.5
Si (mp-149) <1 1 1> <1 0 -1> 0.088 204.8
InAs (mp-20305) <1 1 0> <1 0 -1> 0.089 273.1
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.091 236.4
Ag (mp-124) <1 1 1> <1 0 -1> 0.091 273.1
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.097 150.6
SiC (mp-11714) <0 0 1> <0 1 0> 0.105 197.0
C (mp-66) <1 1 0> <0 1 0> 0.110 236.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.112 197.0
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.114 157.6
CeO2 (mp-20194) <1 0 0> <1 1 -1> 0.116 236.5
PbS (mp-21276) <1 1 1> <0 1 0> 0.116 315.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.117 200.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.118 281.5
Al (mp-134) <1 0 0> <0 1 0> 0.119 197.0
Si (mp-149) <1 0 0> <1 1 -1> 0.123 236.5
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.125 204.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.125 250.9
SiC (mp-8062) <1 1 1> <0 1 0> 0.128 197.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.129 194.7
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.132 275.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
107 73 63 0 -2 0
73 106 77 0 2 0
63 77 121 0 5 0
0 0 0 28 0 -0
-2 2 5 0 23 0
0 0 0 -0 0 31
Compliance Tensor Sij (10-12Pa-1)
18.4 -10.6 -3 0 3.5 0
-10.6 24 -9.8 0 -1.2 0
-3 -9.8 16.2 0 -3 0
0 0 0 36 0 0
3.5 -1.2 -3 0 44.2 0
0 0 0 0 0 32.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Pd Pb_d Bi
Final Energy/Atom
-4.7800 eV
Corrected Energy
-38.2401 eV
-38.2401 eV = -38.2401 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58830

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)