material

GeS2

ID:

mp-1071032


Tags: Germanium disulfide

Material Details

Final Magnetic Moment
0.001 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
-0.716 eV

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

Energy Above Hull / Atom
0.052 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
3.16 g/cm3

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

Decomposes To
GeS2
Band Gap
1.604 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
P42/nmc [137]
Hall
P 4n 2n 1n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 425582 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%)

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlBS3 (mp-28809) 0.6276 0.007 3
InPS4 (mp-20790) 0.5841 0.000 3
K2B2S7 (mp-4351) 0.6201 0.000 3
GaPS4 (mp-30979) 0.6457 0.000 3
GaCuCl4 (mp-29362) 0.6875 0.000 3
ZnCl2 (mp-567279) 0.3416 0.004 2
HgI2 (mp-567471) 0.5208 0.005 2
HgI2 (mp-568742) 0.5183 0.002 2
HgI2 (mp-23192) 0.2736 0.001 2
AgI2 (mp-33154) 0.3992 0.137 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

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 [...]
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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ge_d S
Final Energy/Atom
-4.5723 eV
Corrected Energy
-30.0875 eV
-30.0875 eV = -27.4336 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 425582
Submitted by
User remarks:
  • Germanium disulfide

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)