material

LiZn2Pt

ID:

mp-867251

DOI:

10.17188/1311919


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
-0.558 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
9.67 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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.6
Ge (mp-32) <1 0 0> <1 0 0> 0.000 299.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 259.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 259.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.004 224.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.005 211.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 149.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.006 211.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.006 259.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.006 259.1
C (mp-48) <0 0 1> <1 1 1> 0.008 194.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.012 261.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.013 299.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.017 261.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.021 187.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.021 187.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.023 261.8
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.027 259.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.027 194.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.030 299.2
Mg (mp-153) <1 1 0> <1 1 0> 0.032 317.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.032 259.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.037 259.1
BN (mp-984) <0 0 1> <1 0 0> 0.037 261.8
GaN (mp-804) <1 0 0> <1 0 0> 0.040 187.0
Cu (mp-30) <1 1 0> <1 1 0> 0.045 317.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.052 224.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.054 317.3
AlN (mp-661) <0 0 1> <1 0 0> 0.054 299.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.055 187.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.056 261.8
AlN (mp-661) <1 0 0> <1 0 0> 0.058 187.0
Au (mp-81) <1 0 0> <1 0 0> 0.059 299.2
Mg (mp-153) <1 1 1> <1 0 0> 0.064 149.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.066 64.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.066 187.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.067 299.2
GaN (mp-804) <1 1 0> <1 1 0> 0.076 317.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.079 211.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.082 187.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.085 149.6
Ni (mp-23) <1 1 0> <1 1 0> 0.088 52.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.089 64.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.089 194.3
Ni (mp-23) <1 1 1> <1 1 1> 0.093 64.8
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.098 259.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.099 158.7
C (mp-48) <1 1 0> <1 1 0> 0.102 264.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.104 194.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 101 101 -0 -0 -0
101 109 101 -0 -0 -0
101 101 109 -0 -0 -0
-0 -0 -0 72 -0 -0
-0 -0 -0 -0 72 -0
-0 -0 -0 -0 -0 72
Compliance Tensor Sij (10-12Pa-1)
84.2 -40.5 -40.5 0 0 0
-40.5 84.2 -40.5 0 0 0
-40.5 -40.5 84.2 0 0 0
0 0 0 13.8 0 0
0 0 0 0 13.8 0
0 0 0 0 0 13.8
Shear Modulus GV
45 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
19.36
Poisson's Ratio
0.38

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
SmCd3 (mp-867158) 0.0000 0.006 2
Rb3Sn (mp-974789) 0.0000 0.150 2
Li3Pr (mp-976321) 0.0000 0.190 2
Na3Bi (mp-977189) 0.0000 0.014 2
V3Mo (mp-972071) 0.0000 0.000 2
Ba2TlCd (mp-866292) 0.0000 0.000 3
NdErTl2 (mp-974523) 0.0000 0.005 3
PmLi2Pb (mp-862948) 0.0000 0.000 3
LiSc2Tc (mp-865936) 0.0000 0.000 3
Sc2NiPt (mp-862368) 0.0000 0.000 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 Pt
Final Energy/Atom
-3.1860 eV
Corrected Energy
-12.7439 eV
-12.7439 eV = -12.7439 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)