material

Li2Pd

ID:

mp-728

DOI:

10.17188/1287633


Tags: Lithium palladium (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
-0.381 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 201.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.003 139.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.005 201.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.005 231.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 62.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 62.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 62.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.010 201.9
InP (mp-20351) <1 0 0> <0 0 1> 0.010 248.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.011 92.7
CdS (mp-672) <1 0 0> <1 0 0> 0.014 58.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.016 289.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.019 160.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.020 162.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.021 108.7
GaN (mp-804) <0 0 1> <0 0 1> 0.021 62.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.022 160.6
InP (mp-20351) <1 1 1> <0 0 1> 0.026 62.1
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.026 177.7
Mg (mp-153) <0 0 1> <0 0 1> 0.026 62.1
C (mp-48) <1 0 1> <1 0 0> 0.028 139.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.028 185.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.028 220.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.031 197.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.031 197.1
CdS (mp-672) <1 1 1> <0 0 1> 0.034 264.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.036 295.0
Al (mp-134) <1 0 0> <1 1 0> 0.036 180.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.037 173.9
Mg (mp-153) <1 1 0> <1 1 0> 0.038 200.8
KCl (mp-23193) <1 1 0> <1 1 1> 0.038 228.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.039 93.2
CdS (mp-672) <0 0 1> <0 0 1> 0.040 15.5
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.045 81.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.047 186.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.047 173.9
MgO (mp-1265) <1 1 0> <1 0 1> 0.049 77.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.052 213.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.055 201.9
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.056 180.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.057 108.7
TePb (mp-19717) <1 0 0> <1 0 1> 0.060 213.2
Au (mp-81) <1 1 0> <0 0 1> 0.060 124.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.060 201.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.061 289.8
Ni (mp-23) <1 1 0> <1 0 1> 0.061 155.0
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.062 155.0
Si (mp-149) <1 1 1> <1 0 1> 0.062 155.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.062 185.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.062 201.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 31 21 0 0 0
31 73 21 0 0 0
21 21 152 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
16.9 -6.7 -1.4 0 0 0
-6.7 16.9 -1.4 0 0 0
-1.4 -1.4 7 0 0 0
0 0 0 77.9 0 0
0 0 0 0 77.9 0
0 0 0 0 0 47.3
Shear Modulus GV
24 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.65
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pd
Final Energy/Atom
-3.3777 eV
Corrected Energy
-10.1332 eV
-10.1332 eV = -10.1332 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 642268
  • 104773
  • 104774

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)