material

LiZn2Pd

ID:

mp-867250

DOI:

10.17188/1311918


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
-0.458 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
7.07 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 149.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 211.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 259.5
Si (mp-149) <1 0 0> <1 0 0> 0.002 149.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.002 224.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.002 149.8
C (mp-48) <0 0 1> <1 1 1> 0.002 194.6
Ge (mp-32) <1 0 0> <1 0 0> 0.003 299.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.003 259.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.004 259.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.005 211.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.007 262.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.007 187.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.008 187.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.014 262.2
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.015 259.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.019 299.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.020 187.3
AlN (mp-661) <1 0 0> <1 0 0> 0.022 187.3
Mg (mp-153) <1 1 0> <1 1 0> 0.022 317.8
BN (mp-984) <0 0 1> <1 0 0> 0.031 262.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.032 317.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.035 194.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.036 299.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.040 64.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.040 259.5
Mg (mp-153) <1 1 1> <1 0 0> 0.040 149.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.041 187.3
GaN (mp-804) <1 0 0> <1 0 0> 0.041 187.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.045 259.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.047 262.2
GaN (mp-804) <1 1 0> <1 1 0> 0.048 317.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.049 224.7
Cu (mp-30) <1 1 0> <1 1 0> 0.053 317.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.055 149.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.057 64.9
AlN (mp-661) <0 0 1> <1 0 0> 0.057 299.7
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.062 194.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.065 158.9
Au (mp-81) <1 0 0> <1 0 0> 0.065 299.7
LaF3 (mp-905) <0 0 1> <1 0 0> 0.067 224.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.067 299.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.068 194.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.070 259.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.071 211.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.071 194.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.074 262.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.076 187.3
GaN (mp-804) <1 0 1> <1 1 0> 0.078 264.9
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.080 259.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 87 87 0 0 0
87 88 87 0 0 0
87 87 88 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
403.3 -199.7 -199.7 0 0 0
-199.7 403.3 -199.7 0 0 0
-199.7 -199.7 403.3 0 0 0
0 0 0 15.6 0 0
0 0 0 0 15.6 0
0 0 0 0 0 15.6
Shear Modulus GV
39 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
90.14
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
PmCd3 (mp-862899) 0.0000 0.000 2
Ti3Os (mp-865899) 0.0000 0.013 2
AlNi3 (mp-672232) 0.0000 0.054 2
TmO3 (mp-979074) 0.0000 0.555 2
Re3C (mp-974452) 0.0000 1.408 2
Ta2NbIr (mp-864640) 0.0000 0.000 3
LuGaRh2 (mp-865609) 0.0000 0.000 3
Pm2SiAu (mp-865545) 0.0000 0.000 3
SmHoRh2 (mp-972660) 0.0000 0.017 3
LiAg2Pb (mp-974642) 0.0000 0.019 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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 Zn Pd
Final Energy/Atom
-2.8670 eV
Corrected Energy
-11.4680 eV
-11.4680 eV = -11.4680 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)