material

Li9Ge4

ID:

mp-27932

DOI:

10.17188/1202088


Tags: Lithium germanium (9/4)

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
Unknown
Formation Energy / Atom
-0.347 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
2.86 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 276.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.004 138.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.005 276.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.011 103.5
Si (mp-149) <1 1 1> <0 0 1> 0.011 103.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.011 207.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.012 207.1
Ni (mp-23) <1 1 1> <0 0 1> 0.015 276.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.018 172.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.020 34.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.020 69.0
GaN (mp-804) <0 0 1> <0 0 1> 0.021 276.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.022 207.1
C (mp-48) <0 0 1> <0 0 1> 0.022 69.0
Si (mp-149) <1 0 0> <0 0 1> 0.023 241.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.025 276.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.025 172.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.025 241.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.030 241.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.031 69.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.032 345.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.035 276.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.035 276.1
AlN (mp-661) <1 0 0> <0 0 1> 0.035 310.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.037 276.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.047 310.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.048 310.6
Cu (mp-30) <1 0 0> <0 0 1> 0.054 276.1
CsI (mp-614603) <1 1 0> <0 0 1> 0.055 172.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.056 184.4
Ag (mp-124) <1 1 1> <0 0 1> 0.060 207.1
Mg (mp-153) <0 0 1> <0 0 1> 0.060 276.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.061 207.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.066 103.5
Cu (mp-30) <1 1 1> <0 0 1> 0.068 69.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.069 172.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.071 241.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.072 276.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.072 184.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.076 172.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.082 184.4
Ni (mp-23) <1 0 0> <1 0 0> 0.082 184.4
BN (mp-984) <1 0 0> <0 0 1> 0.083 138.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.087 184.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.091 276.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.094 241.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.094 276.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.094 138.0
Cu (mp-30) <1 1 0> <0 0 1> 0.094 276.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.095 276.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 -3 25 0 0 0
-3 113 -4 0 0 0
25 -4 79 0 0 0
0 0 0 20 0 0
0 0 0 0 24 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
14.9 0.3 -4.8 0 0 0
0.3 8.9 0.4 0 0 0
-4.8 0.4 14.1 0 0 0
0 0 0 50 0 0
0 0 0 0 41.8 0
0 0 0 0 0 50
Shear Modulus GV
29 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ge_d
Final Energy/Atom
-3.0911 eV
Corrected Energy
-80.3680 eV
-80.3680 eV = -80.3680 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25308

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)