material

Li2ZnGe

ID:

mp-567389

DOI:

10.17188/1273845


Tags: Lithium zinc germanide (2/1/1)

Material Details

Final Magnetic Moment
0.002 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
-0.238 eV

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

Energy Above Hull / Atom
0.102 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 53677 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
BaTiO3 (mp-5986) <1 0 0> <1 0 0> -0.078 152.5
LaF3 (mp-905) <0 0 1> <1 0 0> -0.038 228.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.024 343.1
AlN (mp-661) <1 0 0> <1 0 0> -0.018 190.6
MgO (mp-1265) <1 1 1> <1 0 0> -0.016 190.6
Te2Mo (mp-602) <1 1 1> <1 0 0> -0.000 190.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.000 190.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.000 266.9
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
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
SiC (mp-7631) <0 0 1> <1 0 0> 0.003 266.9
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
SiC (mp-11714) <0 0 1> <1 0 0> 0.004 266.9
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
GaP (mp-2490) <1 0 0> <1 0 0> 0.007 152.5
AlN (mp-661) <0 0 1> <1 1 1> 0.008 264.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 38.1
C (mp-66) <1 1 0> <1 1 0> 0.008 53.9
C (mp-66) <1 1 1> <1 1 1> 0.009 66.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.009 198.1
CdS (mp-672) <0 0 1> <1 1 1> 0.009 198.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.009 161.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.010 198.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.010 53.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.011 269.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.011 269.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.011 190.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.011 161.7
BN (mp-984) <0 0 1> <1 1 1> 0.012 66.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.013 66.0
Ni (mp-23) <1 0 0> <1 0 0> 0.015 305.0
GaN (mp-804) <1 1 0> <1 1 0> 0.017 323.5
Mg (mp-153) <1 1 1> <1 0 0> 0.018 152.5
BN (mp-984) <1 0 1> <1 0 0> 0.020 305.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 305.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.021 66.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.027 190.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.028 190.6
C (mp-66) <1 0 0> <1 1 0> 0.028 269.6
Mg (mp-153) <0 0 1> <1 0 0> 0.029 305.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.029 190.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 48 48 0 0 0
48 32 48 0 0 0
48 48 32 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)
-39.7 23.7 23.7 0 0 0
23.7 -39.7 23.7 0 0 0
23.7 23.7 -39.7 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
32 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
-25 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
-11.45
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCu2Ge (mp-567097) 0.0000 0.000 3
SmInAu2 (mp-568596) 0.0000 0.000 3
ZrAlPd2 (mp-541047) 0.0000 0.000 3
MnGePd2 (mp-505781) 0.0000 0.079 3
HfInCu2 (mp-600125) 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
K3Bi (mp-568516) 0.0000 0.022 2
MnS (mp-556853) 0.0000 0.434 2
YCd3 (mp-571059) 0.0000 0.020 2
Rb3Sb (mp-33018) 0.0000 0.032 2
Br3N (mp-36891) 0.0000 1.872 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 Ge_d
Final Energy/Atom
-2.6632 eV
Corrected Energy
-10.6527 eV
-10.6527 eV = -10.6527 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53677
Submitted by
User remarks:
  • Lithium zinc germanide (2/1/1)

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)