material

GeS

ID:

mp-12910

DOI:

10.17188/1189263

Warnings: [?]
  1. High pressure experimental phase.
  2. Large change in a lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. Large change in volume during relaxation.

Tags: Germanium(II) sulfide - HP

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
-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 ↑ ↓

  • 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 36.4 -0.8 0 0 0
-5 -0.8 11.6 0 0 0
0 0 0 1968.8 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
57.65
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 155418

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)