material

LiZn
ID:

mp-1934
DOI:

10.17188/1194345

Tags: High pressure experimental phase Lithium zinc (1/1)

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
-0.212 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
4.08 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
Fd3m [227]
Hall
F 4d 2 3 1d
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 ↑ ↓

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]
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.000 190.6
Al (mp-134) <1 1 1> <1 1 1> 0.001 198.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 198.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.001 190.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 38.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 152.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.001 53.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.001 66.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 38.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 53.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.003 66.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 264.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.004 305.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.005 66.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.006 343.1
AlN (mp-661) <0 0 1> <1 1 1> 0.007 264.1
C (mp-66) <1 1 0> <1 1 0> 0.007 53.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.007 152.5
C (mp-66) <1 1 1> <1 1 1> 0.008 66.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 38.1
CdS (mp-672) <0 0 1> <1 1 1> 0.008 198.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.008 198.1
SiC (mp-8062) <1 1 1> <1 0 0> 0.009 266.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.009 161.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.009 198.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.010 53.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.011 161.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 266.9
BN (mp-984) <0 0 1> <1 1 1> 0.011 66.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.012 266.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.012 66.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.013 190.6
GaN (mp-804) <1 1 0> <1 1 0> 0.015 323.5
Ni (mp-23) <1 0 0> <1 0 0> 0.016 305.0
Mg (mp-153) <1 1 1> <1 0 0> 0.018 152.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.019 66.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 305.0
C (mp-66) <1 0 0> <1 1 0> 0.023 269.6
Mg (mp-153) <0 0 1> <1 0 0> 0.027 305.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.031 190.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.032 38.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.033 305.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.033 269.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.034 269.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.039 53.9
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.039 264.1
GaN (mp-804) <1 1 1> <1 0 0> 0.039 152.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.040 343.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.041 66.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.044 38.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
56 35 35 -0 -0 -0
35 56 35 -0 -0 -0
35 35 56 -0 -0 -0
-0 -0 -0 44 -0 -0
-0 -0 -0 -0 44 -0
-0 -0 -0 -0 -0 44
Compliance Tensor Sij (10-12Pa-1)
34.9 -13.5 -13.5 0 0 0
-13.5 34.9 -13.5 0 0 0
-13.5 -13.5 34.9 0 0 0
0 0 0 22.6 0 0
0 0 0 0 22.6 0
0 0 0 0 0 22.6
Shear Modulus GV
31 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
3.02
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnNi2Sn (mp-20440) 0.0000 0.010 3
CuSnRh2 (mp-30595) 0.0000 0.000 3
TiCuHg2 (mp-11882) 0.0000 0.254 3
ZrCdCu2 (mp-11293) 0.0000 0.000 3
LiAl2Pt (mp-30819) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
NaIn (mp-20628) 0.0000 0.000 2
SmMg3 (mp-30779) 0.0000 0.000 2
AlCu3 (mp-12777) 0.0000 0.024 2
LaF3 (mp-13181) 0.0000 0.181 2
CeCd3 (mp-2863) 0.0000 0.000 2
Mg (mp-110) 0.0000 0.039 1
He (mp-23158) 0.0000 0.000 1
Mo (mp-129) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.620 1
Tb (mp-11446) 0.0000 0.143 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
-1.8025 eV
Corrected Energy
-7.2100 eV
-7.2100 eV = -7.2100 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 642409
  • 642412
  • 104791
  • 104792
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium zinc (1/1)

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)