material

GeS2
ID:

mp-7582
DOI:

10.17188/1291016

Tags: Germanium sulfide Germanium sulfide - II Germanium sulfide (1/2) High pressure experimental phase

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
-0.646 eV

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

Energy Above Hull / Atom
0.014 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
2.98 g/cm3

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

Decomposes To
GeS2
Band Gap
2.599 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 16951 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.001 66.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.002 33.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.004 267.8
Si (mp-149) <1 0 0> <0 0 1> 0.004 267.8
C (mp-66) <1 0 0> <0 0 1> 0.009 167.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.010 133.9
Ge (mp-32) <1 0 0> <0 0 1> 0.010 33.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.010 249.6
ZnO (mp-2133) <1 0 1> <1 1 0> 0.011 297.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.012 167.4
GaTe (mp-542812) <1 0 0> <1 0 1> 0.015 312.0
GaAs (mp-2534) <1 1 0> <1 0 1> 0.015 187.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.015 167.4
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.016 187.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.018 297.8
Mg (mp-153) <1 1 0> <1 0 0> 0.020 315.9
Ge (mp-32) <1 1 0> <1 0 1> 0.020 187.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.022 187.2
Mg (mp-153) <1 0 1> <1 0 1> 0.022 187.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.024 33.5
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.026 263.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.031 267.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.032 167.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.035 267.8
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.035 210.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.035 301.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.035 33.5
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.036 148.9
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.036 263.3
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.038 312.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.040 301.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.040 301.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.044 167.4
BN (mp-984) <0 0 1> <1 1 0> 0.045 223.4
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.045 297.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.046 234.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.046 62.4
Mg (mp-153) <1 1 1> <0 0 1> 0.047 267.8
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.048 301.2
GaTe (mp-542812) <0 0 1> <0 0 1> 0.054 301.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.058 267.8
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.059 187.2
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.061 297.8
GaN (mp-804) <0 0 1> <0 0 1> 0.063 334.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.067 234.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.067 234.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.067 301.2
GaN (mp-804) <1 1 0> <1 0 0> 0.067 315.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.071 334.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.072 158.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
39 2 20 0 0 0
2 39 20 0 0 0
20 20 38 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
38.7 11.5 -26 0 0 0
11.5 38.7 -26 0 0 0
-26 -26 52.9 0 0 0
0 0 0 47.6 0 0
0 0 0 0 47.6 0
0 0 0 0 0 94.6
Shear Modulus GV
15 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
1.54
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.05913 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.05913 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.12128
Piezoelectric Modulus ‖eij‖max
0.12128 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.45 0.00 0.00
0.00 5.45 0.00
0.00 0.00 5.77
Dielectric Tensor εij (total)
8.03 0.00 0.00
0.00 8.03 0.00
0.00 0.00 9.67
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.56
Polycrystalline dielectric constant εpoly
(total)
8.58
Refractive Index n
2.36
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaGeS4 (mp-675437) 0.6406 0.180 3
InPS4 (mp-20790) 0.6755 0.000 3
GaCuI4 (mp-29403) 0.3404 0.000 3
AlCuCl4 (mp-28020) 0.4571 0.000 3
GaCuCl4 (mp-29362) 0.4386 0.000 3
SnS2 (mvc-7051) 0.2385 0.065 2
BiS2 (mvc-7058) 0.2798 0.440 2
SiS2 (mp-7583) 0.1361 0.052 2
GeSe2 (mp-10074) 0.0983 0.006 2
CeSe2 (mp-1080260) 0.2514 0.507 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s00339-012-7452-y
Bulk glass with a composition of 65GeS225In2S310CsCl was prepared by conventional melt-quenching technique. The weighed highly pure raw materials (Ge, In, S of 99.999% purity, and CsCl of 99.99% p [...]
10.1016/j.actamat.2010.11.050
In this study, lithium thio-germanate thin-film electrolytes for lithium rechargeable batteries have been successfully prepared by radio-frequency (RF) magnetron sputtering deposition in Ar gas atmosp [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition GeS2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ge_d S
Final Energy/Atom
-4.6097 eV
Corrected Energy
-29.6702 eV
Uncorrected energy = -27.6582 eV Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV Corrected energy = -29.6702 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 167194
  • 16951
  • 637784
Submitted by
User remarks:
  • Germanium sulfide
  • High pressure experimental phase

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)