material

LiGa2Pd

ID:

mp-5159

DOI:

10.17188/1263113


Tags: Lithium palladium gallium (1/1/2) Gallium lithium palladium (2/1/1)

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
-0.525 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
7.06 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

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:
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) <0 0 1> <1 0 0> 268.6
AlN (mp-661) <1 0 0> <1 0 0> 191.9
AlN (mp-661) <1 0 1> <1 0 0> 345.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 153.5
GaAs (mp-2534) <1 0 0> <1 0 0> 307.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 38.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 54.3
BaF2 (mp-1029) <1 1 1> <1 1 1> 66.5
GaN (mp-804) <1 0 0> <1 0 0> 191.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 162.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 199.4
GaN (mp-804) <0 0 1> <1 0 0> 191.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 66.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 268.6
GaN (mp-804) <1 0 1> <1 1 0> 271.3
GaN (mp-804) <1 1 0> <1 1 0> 325.6
GaN (mp-804) <1 1 1> <1 0 0> 153.5
KCl (mp-23193) <1 0 0> <1 0 0> 345.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 307.0
InAs (mp-20305) <1 0 0> <1 0 0> 38.4
InAs (mp-20305) <1 1 0> <1 1 0> 54.3
InAs (mp-20305) <1 1 1> <1 1 1> 66.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 307.0
KTaO3 (mp-3614) <1 0 0> <1 1 0> 162.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 199.4
Ag (mp-124) <1 1 0> <1 1 0> 217.1
Ag (mp-124) <1 1 1> <1 1 1> 265.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 268.6
GaSe (mp-1943) <0 0 1> <1 1 1> 199.4
BN (mp-984) <1 0 1> <1 0 0> 307.0
CdS (mp-672) <0 0 1> <1 1 1> 199.4
LiF (mp-1138) <1 0 0> <1 0 0> 153.5
LiF (mp-1138) <1 1 0> <1 1 0> 217.1
LiF (mp-1138) <1 1 1> <1 1 1> 199.4
Te2W (mp-22693) <0 0 1> <1 1 0> 108.5
Te2W (mp-22693) <0 1 0> <1 1 1> 265.8
Te2W (mp-22693) <1 0 0> <1 0 0> 191.9
Te2W (mp-22693) <1 0 1> <1 0 0> 191.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 199.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 307.0
Al (mp-134) <1 1 1> <1 1 1> 199.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 230.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 191.9
TePb (mp-19717) <1 0 0> <1 0 0> 345.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 307.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 230.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 199.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 268.6
Te2Mo (mp-602) <1 0 0> <1 1 1> 265.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 265.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 86 86 -0 -0 0
86 69 86 -0 -0 0
86 86 69 -0 -0 0
-0 -0 -0 58 0 -0
-0 -0 -0 0 58 -0
0 0 0 -0 -0 58
Compliance Tensor Sij (10-12Pa-1)
-39.1 21.6 21.6 0 0 0
21.6 -39.1 21.6 0 0 0
21.6 21.6 -39.1 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 17.2
Shear Modulus GV
32 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
-26 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
-11.07
Poisson's Ratio
0.48

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ga_d Pd
Final Energy/Atom
-3.8104 eV
Corrected Energy
-15.2415 eV
-15.2415 eV = -15.2415 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106712
  • 107092

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)