material

LiAlPd2

ID:

mp-867820

DOI:

10.17188/1312187


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
-0.816 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
7.42 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
Fm3m [225]
Hall
-F 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <1 0 0> 109.6
AlN (mp-661) <1 1 0> <1 1 0> 310.1
AlN (mp-661) <1 1 1> <1 1 0> 206.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 146.2
GaN (mp-804) <0 0 1> <1 1 1> 63.3
GaN (mp-804) <1 0 0> <1 0 0> 182.7
GaN (mp-804) <1 0 1> <1 0 0> 219.3
SiO2 (mp-6930) <1 0 1> <1 1 1> 316.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 328.9
InAs (mp-20305) <1 1 1> <1 1 1> 63.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 292.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 206.7
CdS (mp-672) <1 0 1> <1 1 0> 258.4
LiF (mp-1138) <1 0 0> <1 0 0> 146.2
LiF (mp-1138) <1 1 0> <1 1 0> 206.7
LiF (mp-1138) <1 1 1> <1 1 1> 253.2
Te2W (mp-22693) <0 0 1> <1 1 0> 258.4
YVO4 (mp-19133) <0 0 1> <1 1 1> 316.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 182.7
Ag (mp-124) <1 1 0> <1 0 0> 255.8
GaSe (mp-1943) <0 0 1> <1 0 0> 292.4
BN (mp-984) <0 0 1> <1 0 0> 109.6
BN (mp-984) <1 0 1> <1 0 0> 219.3
BN (mp-984) <1 1 0> <1 1 0> 258.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 182.7
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 255.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 182.7
Al (mp-134) <1 0 0> <1 0 0> 146.2
Al (mp-134) <1 1 0> <1 1 0> 206.7
Al (mp-134) <1 1 1> <1 1 1> 253.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 310.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 219.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 219.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 189.9
CdTe (mp-406) <1 0 0> <1 0 0> 182.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 292.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 206.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 206.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 292.4
SiC (mp-7631) <0 0 1> <1 0 0> 292.4
SiC (mp-7631) <1 0 0> <1 0 0> 182.7
SiC (mp-7631) <1 0 1> <1 0 0> 182.7
SiC (mp-7631) <1 1 0> <1 1 0> 155.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 73.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 103.4
MgO (mp-1265) <1 0 0> <1 0 0> 36.5
MgO (mp-1265) <1 1 0> <1 1 0> 51.7
MgO (mp-1265) <1 1 1> <1 0 0> 255.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 182.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 109.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 148 148 0 0 0
148 90 148 0 0 0
148 148 90 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
-10.6 6.6 6.6 0 0 0
6.6 -10.6 6.6 0 0 0
6.6 6.6 -10.6 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0 0 0 0 0 15.1
Shear Modulus GV
28 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
-213 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
-93 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
-5.66
Poisson's Ratio
0.97

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al Pd
Final Energy/Atom
-4.8169 eV
Corrected Energy
-19.2674 eV
-19.2674 eV = -19.2674 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)