material

LiPd

ID:

mp-2743

DOI:

10.17188/1201646


Tags: Lithium palladium (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
-0.422 eV

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

Energy Above Hull / Atom
0.011 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
6.95 g/cm3

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

Decomposes To
LiPd
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
Pm3m [221]
Hall
-P 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]
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 140.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 36.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 51.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 62.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 81.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.002 140.2
GaN (mp-804) <0 0 1> <1 1 1> 0.006 62.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 72.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.008 189.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.008 18.0
Ge (mp-32) <1 1 0> <1 1 0> 0.008 140.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.008 25.5
Al (mp-134) <1 0 0> <1 0 0> 0.009 81.1
AlN (mp-661) <1 0 1> <1 1 0> 0.015 89.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.017 242.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.022 81.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.024 189.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.024 114.7
AlN (mp-661) <0 0 1> <1 1 1> 0.025 109.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.027 72.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.027 51.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.028 140.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.031 72.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.033 102.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.035 280.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.038 171.3
CdS (mp-672) <1 1 0> <1 1 1> 0.039 249.8
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.042 189.3
Mg (mp-153) <1 1 0> <1 1 0> 0.047 114.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.051 62.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.052 62.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.054 280.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.055 81.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.056 204.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.057 198.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.058 333.6
Al (mp-134) <1 1 0> <1 1 0> 0.060 140.2
C (mp-66) <1 1 1> <1 0 0> 0.060 198.3
C (mp-48) <0 0 1> <1 1 1> 0.061 15.6
CdS (mp-672) <1 0 1> <1 0 0> 0.064 99.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.064 156.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.065 109.3
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.066 81.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.071 109.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.075 279.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.077 242.2
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.080 109.3
InP (mp-20351) <1 0 0> <1 0 0> 0.084 36.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.085 162.3
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.085 171.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 63 63 0 0 0
63 93 63 0 0 0
63 63 93 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
23.6 -9.5 -9.5 0 0 0
-9.5 23.6 -9.5 0 0 0
-9.5 -9.5 23.6 0 0 0
0 0 0 24.7 0 0
0 0 0 0 24.7 0
0 0 0 0 0 24.7
Shear Modulus GV
30 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
1.27
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pd
Final Energy/Atom
-3.9630 eV
Corrected Energy
-7.9259 eV
-7.9259 eV = -7.9259 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104769
  • 642257
  • 642255

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)