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
NM
Formation Energy / Atom
-0.169 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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)
-656.4 331.1 331.1 0 0 0
331.1 -656.4 331.1 0 0 0
331.1 331.1 -656.4 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
-155.30
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2AgHg (mp-865874) 0.0000 0.000 3
CaNdHg2 (mp-865955) 0.0000 0.000 3
Dy2TlAg (mp-866008) 0.0000 0.000 3
LiGaPd2 (mp-867198) 0.0000 0.000 3
Be2CoPt (mp-867270) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ZnCr3 (mp-971752) 0.0000 0.233 2
ZnCo3 (mp-971744) 0.0000 0.076 2
Re3Sb (mp-974417) 0.0000 0.633 2
PrCd3 (mp-862755) 0.0000 0.000 2
Mn3Ge (mp-865027) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 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
Final Energy/Atom
-1.5914 eV
Corrected Energy
-6.3657 eV
-6.3657 eV = -6.3657 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)