material

LiZn2Ir

ID:

mp-867253

DOI:

10.17188/1311921


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
-0.352 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
9.88 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

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%)

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]
Al (mp-134) <1 0 0> <1 0 0> 0.001 146.6
Al (mp-134) <1 1 0> <1 1 0> 0.001 207.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 146.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 207.3
Ag (mp-124) <1 0 0> <1 0 0> 0.007 293.2
C (mp-48) <0 0 1> <1 1 1> 0.007 63.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.009 253.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.016 293.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.022 73.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.024 155.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.026 103.7
C (mp-66) <1 0 0> <1 0 0> 0.026 329.9
Ni (mp-23) <1 1 0> <1 1 0> 0.031 51.8
Ni (mp-23) <1 1 1> <1 1 1> 0.032 63.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.033 329.9
Ni (mp-23) <1 0 0> <1 1 0> 0.036 259.2
Au (mp-81) <1 0 0> <1 0 0> 0.040 293.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.042 219.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.063 293.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.066 36.7
Mg (mp-153) <1 0 0> <1 0 0> 0.067 183.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.072 73.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.075 293.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.075 293.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.076 51.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.080 293.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.081 183.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.085 110.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.085 155.5
C (mp-66) <1 1 0> <1 1 0> 0.088 311.0
GaN (mp-804) <0 0 1> <1 1 1> 0.090 63.5
GaN (mp-804) <1 0 0> <1 0 0> 0.094 183.3
AlN (mp-661) <0 0 1> <1 0 0> 0.099 293.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.110 190.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.113 293.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.126 110.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.128 256.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.131 329.9
C (mp-48) <1 1 0> <1 0 0> 0.135 329.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.143 36.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.144 146.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.150 155.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.151 317.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.162 329.9
Au (mp-81) <1 1 1> <1 0 0> 0.162 183.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.164 51.8
GaTe (mp-542812) <1 0 1> <1 0 0> 0.169 293.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.171 63.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.177 207.3
AlN (mp-661) <1 0 0> <1 0 0> 0.179 110.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 105 105 0 0 0
105 131 105 0 0 0
105 105 131 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
26.7 -11.9 -11.9 0 0 0
-11.9 26.7 -11.9 0 0 0
-11.9 -11.9 26.7 0 0 0
0 0 0 12.4 0 0
0 0 0 0 12.4 0
0 0 0 0 0 12.4
Shear Modulus GV
54 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
5.29
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgBe2B (mp-631564) 0.0000 0.738 3
Ti2ReTc (mp-972241) 0.0000 0.003 3
Tm2ZnCu (mp-971982) 0.0000 0.014 3
ScTl2W (mp-631406) 0.0000 0.652 3
Li2GaSb (mp-631316) 0.0000 0.054 3
TiFeCoAs (mp-998974) 0.0000 0.134 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.044 4
Yb3In (mp-980052) 0.0000 0.069 2
LaAu3 (mp-976113) 0.0000 0.037 2
Na3N (mp-999495) 0.0000 0.506 2
Nb3Fe (mp-999395) 0.0000 0.085 2
NbFe3 (mp-999389) 0.0000 0.053 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.339 1
U (mp-108) 0.0000 0.269 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 Ir
Final Energy/Atom
-3.6691 eV
Corrected Energy
-14.6764 eV
-14.6764 eV = -14.6764 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)