material

Bi2Pd

ID:

mp-568746

DOI:

10.17188/1274673


Tags: Bismuth palladium (2/1) Froodite

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
-0.247 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
11.10 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
C2/m [12]
Hall
-C 2y
Point Group
2/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]
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.003 224.6
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.007 336.9
BN (mp-984) <0 0 1> <1 0 0> 0.015 174.0
TiO2 (mp-390) <0 0 1> <1 1 0> 0.018 305.9
Cu (mp-30) <1 1 0> <1 0 1> 0.021 331.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.021 336.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.022 99.4
Ge (mp-32) <1 0 0> <1 0 0> 0.023 99.4
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.023 174.0
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.030 264.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.031 99.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.033 280.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.035 223.8
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.038 174.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.041 124.3
Cu (mp-30) <1 0 0> <0 0 1> 0.046 168.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.047 223.8
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.049 198.9
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.051 305.9
InAs (mp-20305) <1 1 1> <1 0 0> 0.052 198.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.052 305.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.052 198.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.056 273.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.058 74.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.058 168.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.064 248.6
LaF3 (mp-905) <0 0 1> <1 0 0> 0.065 273.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.066 273.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.068 223.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.070 248.6
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.070 264.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.072 273.5
CdSe (mp-2691) <1 1 1> <1 0 0> 0.080 198.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.080 174.0
Ni (mp-23) <1 1 1> <1 0 0> 0.082 149.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.084 174.0
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.085 149.2
TiO2 (mp-390) <1 1 1> <0 1 1> 0.088 274.7
BN (mp-984) <1 1 0> <1 0 1> 0.091 66.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.097 174.0
GaSb (mp-1156) <1 1 1> <1 0 0> 0.100 198.9
C (mp-66) <1 0 0> <0 0 1> 0.102 168.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.106 198.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.110 273.5
CdS (mp-672) <0 0 1> <1 0 0> 0.112 273.5
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.121 331.0
C (mp-48) <0 0 1> <1 0 0> 0.123 74.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.123 124.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.127 305.9
PbSe (mp-2201) <1 1 1> <1 0 0> 0.130 198.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 38 41 0 -3 0
38 83 44 0 1 0
41 44 99 0 9 0
0 0 0 21 0 -3
-3 1 9 0 15 0
0 0 0 -3 0 20
Compliance Tensor Sij (10-12Pa-1)
21.4 -6.4 -6.9 0 9.7 0
-6.4 17.8 -5.3 0 0.6 0
-6.9 -5.3 16.3 0 -11.5 0
0 0 0 47.8 0 7.4
9.7 0.6 -11.5 0 78.1 0
0 0 0 7.4 0 52.3
Shear Modulus GV
20 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Bi Pd
Final Energy/Atom
-4.5594 eV
Corrected Energy
-27.3566 eV
-27.3566 eV = -27.3566 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42565

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)