material

GeS

ID:

mp-12910

DOI:

10.17188/1189263

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: 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
Non-magnetic
Formation Energy / Atom
-0.542 eV

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

Energy Above Hull / Atom
0.045 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
4.11 g/cm3

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

Decomposes To
GeS
Band Gap
0.558 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 ↑ ↓

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]
GaP (mp-2490) <1 0 0> <0 1 0> 0.003 30.2
GaP (mp-2490) <1 1 1> <1 0 0> 0.004 261.1
Mg (mp-153) <0 0 1> <0 1 0> 0.007 166.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.009 304.6
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.012 136.1
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.012 261.1
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.018 30.2
C (mp-48) <1 0 0> <1 0 0> 0.018 174.1
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.018 287.3
Si (mp-149) <1 1 1> <1 0 0> 0.022 261.1
CdS (mp-672) <1 1 0> <1 0 0> 0.022 348.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.023 348.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.024 261.1
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.026 126.7
Te2W (mp-22693) <0 0 1> <1 0 1> 0.028 307.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.031 130.6
GaP (mp-2490) <1 1 0> <1 1 1> 0.033 126.7
Au (mp-81) <1 1 1> <1 0 0> 0.034 304.6
Si (mp-149) <1 1 0> <1 1 1> 0.036 126.7
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.037 196.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.037 217.6
GaN (mp-804) <1 0 1> <1 1 0> 0.038 230.4
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.038 226.8
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.038 126.7
AlN (mp-661) <1 0 0> <1 0 0> 0.041 217.6
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.042 196.6
C (mp-66) <1 1 0> <1 0 0> 0.045 348.2
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.049 126.7
KCl (mp-23193) <1 1 0> <1 0 0> 0.053 174.1
CdS (mp-672) <0 0 1> <1 0 0> 0.053 217.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.053 348.2
InAs (mp-20305) <1 0 0> <0 1 0> 0.056 75.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.057 166.3
Si (mp-149) <1 0 0> <0 1 0> 0.059 30.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.060 87.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.061 348.2
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.064 30.2
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.065 60.5
Ag (mp-124) <1 1 1> <1 0 0> 0.065 304.6
WS2 (mp-224) <1 1 0> <1 0 1> 0.066 307.7
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.066 126.7
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.067 75.6
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.070 151.2
CsI (mp-614603) <1 1 1> <1 0 0> 0.072 217.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.075 130.6
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.075 317.6
CdS (mp-672) <1 0 0> <1 1 1> 0.076 253.5
Mg (mp-153) <1 1 1> <1 0 1> 0.076 61.5
BN (mp-984) <1 0 0> <1 0 0> 0.076 174.1
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.081 287.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
100 -2 43 0 0 0
-2 28 1 0 0 0
43 1 105 0 0 0
0 0 0 1 0 0
0 0 0 0 67 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
12.2 1 -5 0 0 0
1 36.5 -0.8 0 0 0
-5 -0.8 11.6 0 0 0
0 0 0 1968.5 0 0
0 0 0 0 14.9 0
0 0 0 0 0 202.2
Shear Modulus GV
27 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
57.64
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaSe (mp-642890) 0.4669 0.248 2
SnS (mp-559676) 0.4206 0.017 2
PbSe (mp-1063670) 0.2897 0.052 2
SnSe (mp-2168) 0.3043 0.011 2
PbS (mp-1018115) 0.1621 0.038 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
-4.5860 eV
Corrected Energy
-19.6710 eV
-19.6710 eV = -18.3441 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155418
Submitted by
User remarks:
  • High pressure experimental phase
  • Germanium(II) sulfide - HP

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)