material

LiZn3

ID:

mp-865907

DOI:

10.17188/1311085


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
-0.159 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 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
5.84 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LiZn3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgO (mp-1265) <1 1 1> <1 0 0> -0.003 188.3
AlN (mp-661) <1 0 0> <1 0 0> -0.003 188.3
SiC (mp-11714) <1 0 0> <1 0 0> -0.000 188.3
SiC (mp-7631) <1 0 0> <1 0 0> -0.000 188.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 188.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.000 263.7
Cu (mp-30) <1 0 0> <1 0 0> 0.002 339.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 150.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.004 65.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.005 188.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.005 213.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.006 261.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.006 319.6
GaN (mp-804) <1 1 0> <1 1 0> 0.007 319.6
LaF3 (mp-905) <0 0 1> <1 0 0> 0.009 226.0
Mg (mp-153) <1 1 1> <1 0 0> 0.009 150.7
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.009 261.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.009 226.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.009 263.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.010 65.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.010 263.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.010 150.7
BN (mp-984) <0 0 1> <1 1 1> 0.011 65.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.012 263.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.013 159.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.014 195.7
Si (mp-149) <1 0 0> <1 0 0> 0.015 150.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.015 195.7
SiC (mp-8062) <1 1 1> <1 0 0> 0.016 263.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.017 150.7
AlN (mp-661) <0 0 1> <1 1 1> 0.017 261.0
Ge (mp-32) <1 0 0> <1 0 0> 0.017 301.3
Mg (mp-153) <1 1 0> <1 1 0> 0.020 319.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.022 213.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.024 261.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.025 261.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.025 150.7
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.032 195.7
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.033 188.3
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.037 261.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.039 195.7
Al (mp-134) <1 1 1> <1 1 1> 0.040 195.7
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.041 261.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.041 301.3
GaN (mp-804) <1 0 1> <1 1 0> 0.045 266.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.048 188.3
C (mp-66) <1 0 0> <1 1 0> 0.050 266.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.054 37.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.059 150.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.060 301.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 58 58 0 0 0
58 57 58 0 0 0
58 58 57 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
-649.3 327.5 327.5 0 0 0
327.5 -649.3 327.5 0 0 0
327.5 327.5 -649.3 0 0 0
0 0 0 15.5 0 0
0 0 0 0 15.5 0
0 0 0 0 0 15.5
Shear Modulus GV
39 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
-153.64
Poisson's Ratio
0.36

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
Final Energy/Atom
-1.5902 eV
Corrected Energy
-6.3606 eV
-6.3606 eV = -6.3606 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)