material

LiPd3

ID:

mp-861936

DOI:

10.17188/1309325


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
-0.266 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
9.12 g/cm3

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

Decomposes To
Stable
Band Gap
0.237 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 30.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 43.1
InP (mp-20351) <1 1 1> <1 1 1> 0.001 184.6
Mg (mp-153) <0 0 1> <1 1 1> 0.001 26.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 137.0
Mg (mp-153) <1 0 0> <1 1 0> 0.002 150.7
WS2 (mp-224) <1 1 1> <1 1 1> 0.006 79.1
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.006 236.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.007 26.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.007 26.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.010 76.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.010 30.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.011 43.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.015 184.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.015 60.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.016 76.1
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.022 236.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.028 129.2
WS2 (mp-224) <1 1 0> <1 1 0> 0.028 236.8
C (mp-48) <1 0 0> <1 1 0> 0.033 172.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.034 137.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.037 172.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.039 76.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.043 258.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.049 52.7
Mg (mp-153) <1 1 0> <1 1 0> 0.055 86.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.055 107.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.058 334.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.064 43.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.064 105.5
Mg (mp-153) <1 1 1> <1 1 1> 0.065 210.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.067 86.1
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.067 344.4
Ni (mp-23) <1 0 0> <1 0 0> 0.067 60.9
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.068 184.6
GaN (mp-804) <1 0 0> <1 1 0> 0.069 150.7
Ag (mp-124) <1 0 0> <1 0 0> 0.071 137.0
Ag (mp-124) <1 1 0> <1 1 0> 0.076 193.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.079 152.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.082 193.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.082 79.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.083 289.2
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.087 322.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.089 64.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.091 167.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.091 301.4
Ni (mp-23) <1 1 0> <1 1 0> 0.092 193.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.108 228.3
WS2 (mp-224) <1 0 1> <1 1 0> 0.118 279.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.120 167.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
154 107 107 0 0 0
107 154 107 0 0 0
107 107 154 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
15.1 -6.2 -6.2 0 0 0
-6.2 15.1 -6.2 0 0 0
-6.2 -6.2 15.1 0 0 0
0 0 0 16.6 0 0
0 0 0 0 16.6 0
0 0 0 0 0 16.6
Shear Modulus GV
46 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
1.15
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Li_sv Pd
Final Energy/Atom
-4.6232 eV
Corrected Energy
-18.4927 eV
-18.4927 eV = -18.4927 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)