material

Li2ZnGe

ID:

mp-12411

DOI:

10.17188/1188784


Tags: High pressure experimental phase Dilithium zinc germanide

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
-0.326 eV

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

Energy Above Hull / Atom
0.008 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
4.29 g/cm3

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

Decomposes To
Li2ZnGe
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
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
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.001 190.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 152.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 38.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.002 53.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.002 66.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.002 190.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 38.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.004 53.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.004 66.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.004 264.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.006 304.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.006 66.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.008 343.1
AlN (mp-661) <0 0 1> <1 1 1> 0.008 264.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.008 152.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.009 198.1
C (mp-66) <1 1 0> <1 1 0> 0.010 53.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.010 161.7
C (mp-66) <1 1 1> <1 1 1> 0.010 66.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.010 198.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.010 38.1
CdS (mp-672) <0 0 1> <1 1 1> 0.011 198.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.012 53.9
BN (mp-984) <0 0 1> <1 1 1> 0.013 66.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.013 161.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.014 66.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.014 266.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.015 190.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.017 266.8
GaN (mp-804) <1 1 0> <1 1 0> 0.018 323.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.018 266.8
Ni (mp-23) <1 0 0> <1 0 0> 0.020 304.9
Mg (mp-153) <1 1 1> <1 0 0> 0.022 152.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.022 66.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.026 304.9
C (mp-66) <1 0 0> <1 1 0> 0.030 269.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.036 190.6
Mg (mp-153) <0 0 1> <1 0 0> 0.037 304.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.041 38.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.041 304.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.048 53.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.050 66.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.050 264.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.055 38.1
GaN (mp-804) <1 1 1> <1 0 0> 0.055 152.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.055 266.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.056 266.8
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.056 269.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 34 34 0 0 0
34 77 34 0 0 0
34 34 77 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
17.8 -5.5 -5.5 0 0 0
-5.5 17.8 -5.5 0 0 0
-5.5 -5.5 17.8 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 17.1
Shear Modulus GV
44 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.30
Poisson's Ratio
0.18

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 -0.00000 0.24031 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.24031 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.24031
Piezoelectric Modulus ‖eijmax
0.24031 C/m2
Crystallographic Direction vmax
-0.46153
0.70711
-0.53572

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
38.98 0.00 0.00
0.00 38.98 -0.00
0.00 -0.00 38.98
Dielectric Tensor εij (total)
52.85 0.00 0.00
0.00 52.85 -0.00
0.00 -0.00 52.85
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.99
Polycrystalline dielectric constant εpoly
(total)
12.99
Refractive Index n
3.60
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
Cs3Sb (mp-10378) 0.0000 0.000 2
Li3Bi (mp-23222) 0.0000 0.000 2
LiZn (mp-1934) 0.0000 0.000 2
LiGa (mp-1307) 0.0000 0.000 2
Rb3Bi (mp-23304) 0.0000 0.030 2
HoInAu2 (mp-30388) 0.0000 0.000 3
MnSnRh2 (mp-4990) 0.0000 0.000 3
Li2SnGe (mp-12094) 0.0000 0.151 3
LiAl2Pd (mp-30817) 0.0000 0.000 3
Mn2CoGe (mp-22289) 0.0000 0.030 3
Dy (mp-10751) 0.0000 0.139 1
La (mp-10023) 0.0000 0.143 1
Rb (mp-70) 0.0000 0.000 1
Cs (mp-1) 0.0000 0.002 1
Eu (mp-20071) 0.0000 0.082 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 Ge_d
Final Energy/Atom
-2.7536 eV
Corrected Energy
-11.0143 eV
-11.0143 eV = -11.0143 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 171498
Submitted by
User remarks:
  • High pressure experimental phase
  • Dilithium zinc germanide

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)