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
-0.559 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
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%)

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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
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)