material

GeS
ID:

mp-2242
DOI:

10.17188/1197633

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

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
Non-magnetic
Formation Energy / Atom
-0.587 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
3.95 g/cm3

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

Decomposes To
Stable
Band Gap
1.238 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
Pnma [62]
Hall
-P 2ac 2n
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 ↑ ↓

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]
GaN (mp-804) <1 0 1> <0 0 1> 0.003 114.3
BN (mp-984) <1 0 1> <0 0 1> 0.005 342.9
GaSe (mp-1943) <1 0 0> <1 0 1> 0.011 202.7
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.011 192.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.011 186.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.013 186.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.014 186.4
Ge (mp-32) <1 1 0> <1 1 0> 0.017 186.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.020 163.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.021 186.4
PbSe (mp-2201) <1 1 1> <1 0 1> 0.026 202.7
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.026 197.4
CdS (mp-672) <1 1 1> <0 1 0> 0.027 157.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.027 228.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.029 196.0
GaSb (mp-1156) <1 1 1> <1 0 1> 0.029 202.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.031 228.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.032 202.7
BN (mp-984) <0 0 1> <1 0 1> 0.033 152.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.033 143.9
CdSe (mp-2691) <1 1 1> <1 0 1> 0.034 202.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.034 163.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.034 261.3
Ag (mp-124) <1 0 0> <1 0 0> 0.035 239.9
Ge (mp-32) <1 0 0> <1 0 0> 0.036 335.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.036 186.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.037 62.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.040 212.3
GaN (mp-804) <1 0 0> <1 0 0> 0.041 239.9
Mg (mp-153) <1 0 1> <0 0 1> 0.041 114.3
PbS (mp-21276) <1 1 1> <0 1 0> 0.044 315.8
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.048 202.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.048 257.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.049 335.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.049 163.3
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.056 310.7
GaSe (mp-1943) <1 0 1> <0 0 1> 0.056 277.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.056 228.6
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.056 253.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.058 62.1
C (mp-48) <0 0 1> <0 1 0> 0.058 79.0
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.058 152.0
InAs (mp-20305) <1 1 0> <0 0 1> 0.059 163.3
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.059 118.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.059 244.9
Si (mp-149) <1 0 0> <0 1 0> 0.059 118.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.060 335.8
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.061 163.3
C (mp-48) <1 0 0> <0 1 1> 0.065 170.9
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.065 202.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
28 5 29 0 0 0
5 31 9 0 0 0
29 9 85 0 0 0
0 0 0 17 0 0
0 0 0 0 33 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
58.3 -4.3 -19.7 0 0 0
-4.3 33.5 -2.2 0 0 0
-19.7 -2.2 18.8 0 0 0
0 0 0 58.4 0 0
0 0 0 0 30.5 0
0 0 0 0 0 65.3
Shear Modulus GV
20 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
2.12
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SbN (mvc-15384) 0.7275 0.217 2
GeSe (mp-700) 0.2883 0.000 2
SnS (mp-2231) 0.4791 0.000 2
GeTe (mp-1080459) 0.5315 0.053 2
SnSe (mp-691) 0.7454 0.000 2
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: S Ge_d
Final Energy/Atom
-4.6307 eV
Corrected Energy
-39.6992 eV
-39.6992 eV = -37.0453 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 38165
  • 637785
  • 1621
  • 653896
  • 1256
  • 637787
Submitted by
User remarks:
  • High pressure experimental phase
  • Germanium(II) sulfide

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)