material

Li2GePbS4

ID:

mp-19896

DOI:

10.17188/1195083


Tags: Dilithium lead germanium sulfide

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
-1.148 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
4.10 g/cm3

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

Decomposes To
Stable
Band Gap
2.265 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
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

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]
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 172.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.001 43.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.001 220.5
Ag (mp-124) <1 0 0> <0 0 1> 0.002 86.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.002 43.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.004 345.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.005 311.8
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.005 255.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.007 345.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.012 345.4
Mg (mp-153) <1 1 0> <1 0 1> 0.021 202.7
Au (mp-81) <1 0 0> <0 0 1> 0.021 86.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.021 215.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.023 345.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.026 311.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.027 259.8
GaN (mp-804) <1 1 0> <1 0 1> 0.036 202.7
GaSe (mp-1943) <0 0 1> <1 0 1> 0.038 202.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.039 345.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.040 220.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.040 311.8
ZnO (mp-2133) <1 1 1> <1 1 1> 0.043 255.7
C (mp-48) <1 0 0> <1 0 0> 0.046 155.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.047 302.2
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.048 293.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.055 220.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.059 135.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.059 220.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.061 293.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.061 293.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.069 215.9
Cu (mp-30) <1 1 0> <1 0 0> 0.069 311.8
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.072 202.7
CdS (mp-672) <1 0 0> <1 0 0> 0.076 311.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.081 155.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.082 215.9
C (mp-66) <1 1 0> <1 0 0> 0.086 311.8
Cu (mp-30) <1 0 0> <0 0 1> 0.087 172.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.091 220.5
CsI (mp-614603) <1 1 0> <1 0 0> 0.092 259.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.094 220.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.099 202.7
NaCl (mp-22862) <1 1 1> <1 1 0> 0.099 220.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.100 103.9
C (mp-48) <1 0 1> <1 1 0> 0.102 293.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.103 311.8
BN (mp-984) <1 1 1> <1 0 0> 0.105 103.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.110 215.9
Al (mp-134) <1 0 0> <0 0 1> 0.112 215.9
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.116 147.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 29 32 -0 -0 0
29 80 32 0 -0 0
32 32 45 0 -0 -0
-0 0 0 21 0 -0
-0 -0 -0 0 21 0
0 0 -0 -0 0 24
Compliance Tensor Sij (10-12Pa-1)
17.7 -1.7 -11.6 0 0 0
-1.7 17.7 -11.6 0 0 0
-11.6 -11.6 38.8 0 0 0
0 0 0 48.6 0 0
0 0 0 0 48.6 0
0 0 0 0 0 42
Shear Modulus GV
20 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 4.69449 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 4.69449 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.83499
Piezoelectric Modulus ‖eijmax
1.64622 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv S Ge_d Pb_d
Final Energy/Atom
-4.3974 eV
Corrected Energy
-37.8332 eV
-37.8332 eV = -35.1793 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 281011

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)