material

Li3Zn

ID:

mp-976412

DOI:

10.17188/1315276


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
-0.099 eV

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

Energy Above Hull / Atom
0.007 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
2.16 g/cm3

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

Decomposes To
LiZn + Li
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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <1 0 0> 288.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 175.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 214.5
GaN (mp-804) <0 0 1> <1 0 0> 288.9
GaN (mp-804) <1 0 0> <1 0 0> 206.4
KCl (mp-23193) <1 0 0> <1 0 0> 41.3
KCl (mp-23193) <1 1 0> <1 1 0> 58.4
InAs (mp-20305) <1 0 0> <1 0 0> 330.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 165.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 291.8
AlN (mp-661) <0 0 1> <1 0 0> 206.4
AlN (mp-661) <1 0 1> <1 1 0> 175.1
GaAs (mp-2534) <1 0 0> <1 0 0> 165.1
LiF (mp-1138) <1 0 0> <1 0 0> 82.5
Te2W (mp-22693) <0 0 1> <1 1 0> 175.1
Te2W (mp-22693) <1 0 0> <1 0 0> 288.9
Te2W (mp-22693) <1 0 1> <1 0 0> 206.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 206.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 233.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 330.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 291.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 285.9
Te2Mo (mp-602) <1 1 0> <1 1 1> 285.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 41.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 58.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 71.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 285.9
KCl (mp-23193) <1 1 1> <1 1 1> 71.5
Ag (mp-124) <1 1 1> <1 1 1> 214.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 206.4
GaSe (mp-1943) <0 0 1> <1 0 0> 123.8
GaSe (mp-1943) <1 1 0> <1 1 0> 116.7
BN (mp-984) <0 0 1> <1 1 1> 71.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 175.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 330.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 82.5
CdS (mp-672) <0 0 1> <1 1 0> 233.5
CdS (mp-672) <1 1 1> <1 0 0> 206.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 71.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 233.5
TePb (mp-19717) <1 0 0> <1 0 0> 41.3
TePb (mp-19717) <1 1 0> <1 1 0> 58.4
TePb (mp-19717) <1 1 1> <1 1 1> 71.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 285.9
SiC (mp-7631) <1 1 0> <1 1 0> 233.5
TiO2 (mp-2657) <0 0 1> <1 1 1> 214.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 291.8
BN (mp-984) <1 0 0> <1 0 0> 288.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 233.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 58.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.849 16.523 1.323 4.414
pack_evans_james -1.849 16.523 0.147 2.809
vinet -1.849 16.518 1.339 4.268
tait -1.849 16.514 0.149 4.919
birch_euler -1.849 16.522 0.166 -0.183
pourier_tarantola -1.849 16.517 0.025 1.836
birch_lagrange -1.850 16.523 0.092 5.585
murnaghan -1.849 16.535 0.144 2.714
Equations reference

Similar Structures

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 0.134 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
K3Sc (mp-973535) 0.0000 0.607 2
Li3Th (mp-977239) 0.0000 0.419 2
Ag3Ge (mp-985283) 0.0000 0.105 2
Li3Pt (mp-867227) 0.0000 0.000 2
GaSi3 (mp-983359) 0.0000 0.477 2
LiGaNi2 (mp-867197) 0.0000 0.000 3
LiTm2In (mp-976339) 0.0000 0.015 3
ZrScOs2 (mp-977550) 0.0000 0.000 3
Al2RuPd (mp-862715) 0.0000 0.000 3
TiGaPd2 (mp-866140) 0.0000 0.000 3
Be (mp-20) 0.0000 0.083 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Zn
Final Energy/Atom
-1.8487 eV
Corrected Energy
-7.3948 eV
-7.3948 eV = -7.3948 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)