material

Li2AgPd

ID:

mp-865987

DOI:

10.17188/1311158


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
-0.345 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
6.48 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

X-Ray Diffraction

    Select radiation source:
  • 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) <1 0 0> <1 0 0> 189.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 151.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 197.2
GaAs (mp-2534) <1 0 0> <1 0 0> 303.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 53.7
AlN (mp-661) <0 0 1> <1 1 1> 263.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 161.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 38.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 65.7
GaN (mp-804) <0 0 1> <1 0 0> 189.8
GaN (mp-804) <1 0 1> <1 1 0> 268.4
GaN (mp-804) <1 1 1> <1 0 0> 151.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 265.7
KCl (mp-23193) <1 0 0> <1 0 0> 341.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 303.6
GaN (mp-804) <1 0 0> <1 0 0> 189.8
GaN (mp-804) <1 1 0> <1 1 0> 322.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 65.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 303.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 214.7
CdS (mp-672) <0 0 1> <1 1 1> 197.2
LiF (mp-1138) <1 1 1> <1 1 1> 197.2
Te2W (mp-22693) <0 0 1> <1 1 0> 107.4
Te2W (mp-22693) <1 0 0> <1 0 0> 189.8
Te2W (mp-22693) <1 0 1> <1 0 0> 189.8
InAs (mp-20305) <1 0 0> <1 0 0> 38.0
InAs (mp-20305) <1 1 0> <1 1 0> 53.7
InAs (mp-20305) <1 1 1> <1 1 1> 65.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 151.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 197.2
LiF (mp-1138) <1 0 0> <1 0 0> 151.8
LiF (mp-1138) <1 1 0> <1 1 0> 214.7
Te2W (mp-22693) <0 1 0> <1 1 1> 263.0
Ag (mp-124) <1 0 0> <1 0 0> 151.8
Ag (mp-124) <1 1 1> <1 1 1> 263.0
TePb (mp-19717) <1 0 0> <1 0 0> 341.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 265.7
Te2Mo (mp-602) <1 0 0> <1 1 1> 263.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 189.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 189.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 265.7
GaSe (mp-1943) <0 0 1> <1 1 1> 263.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 197.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 303.6
Al (mp-134) <1 0 0> <1 0 0> 151.8
Al (mp-134) <1 1 1> <1 1 1> 197.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 197.2
CdTe (mp-406) <1 0 0> <1 0 0> 341.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 214.7
SiC (mp-7631) <1 0 0> <1 0 0> 189.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 54 54 0 0 0
54 59 54 0 0 0
54 54 59 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
128 -61 -61 0 0 0
-61 128 -61 0 0 0
-61 -61 128 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Shear Modulus GV
24 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
15.10
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuScRu2 (mp-973433) 0.0000 0.002 3
TlCoAs2 (mp-631563) 0.0000 0.840 3
CaInAu2 (mp-861960) 0.0000 0.011 3
Sc2MnGe (mp-999249) 0.0000 0.411 3
MnCo2Ge (mp-991664) 0.0000 0.028 3
TiFeCoAs (mp-998974) 0.0000 0.146 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
ZrSn3 (mp-1094224) 0.0000 0.425 2
Mg3Al (mp-1094666) 0.0000 0.066 2
Mg3Sn (mp-1094244) 0.0000 0.075 2
Sm3V (mp-972456) 0.0000 0.367 2
CaMg3 (mp-1039409) 0.0000 0.043 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ag Pd
Final Energy/Atom
-3.3024 eV
Corrected Energy
-13.2097 eV
-13.2097 eV = -13.2097 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)