material

Ga2CoS4

ID:

mp-4152

DOI:

10.17188/1207895


Tags: Cobalt digallium sulfide

Material Details

Final Magnetic Moment
3.000 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
-0.900 eV

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

Energy Above Hull / Atom
0.086 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
3.68 g/cm3

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

Decomposes To
Co3S4 + Co9S8 + Ga2S3
Band Gap
0.324 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
I4 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

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]
Cu (mp-30) <1 0 0> <1 0 0> 0.005 222.6
Cu (mp-30) <1 1 0> <1 1 0> 0.008 314.7
Au (mp-81) <1 0 0> <0 0 1> 0.011 140.0
Ni (mp-23) <1 0 0> <1 0 0> 0.012 111.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.014 56.0
SiC (mp-8062) <1 0 0> <1 1 1> 0.016 250.6
Ni (mp-23) <1 1 0> <1 1 0> 0.017 157.4
Mg (mp-153) <1 0 0> <0 0 1> 0.021 84.0
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.025 250.6
AlN (mp-661) <1 0 0> <1 1 1> 0.026 250.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.033 364.1
C (mp-48) <1 0 0> <0 0 1> 0.034 252.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.035 78.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.037 111.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.038 311.4
Ag (mp-124) <1 0 0> <0 0 1> 0.039 140.0
Mg (mp-153) <1 0 1> <1 0 1> 0.043 186.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.047 222.6
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.047 250.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.048 166.9
GaN (mp-804) <1 1 0> <1 1 0> 0.048 236.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.055 308.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.057 222.6
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.058 222.6
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.058 311.4
GaN (mp-804) <1 0 0> <0 0 1> 0.059 84.0
InP (mp-20351) <1 0 0> <0 0 1> 0.060 140.0
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.060 250.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.069 236.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.069 311.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.075 157.4
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.080 308.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.081 28.0
CsI (mp-614603) <1 0 0> <1 1 1> 0.082 250.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.084 222.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.085 314.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.087 224.0
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.097 250.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.100 308.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.103 196.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.104 280.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.110 28.0
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.113 186.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.123 196.0
GaN (mp-804) <0 0 1> <1 1 0> 0.124 314.7
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.125 186.9
AlN (mp-661) <1 0 1> <0 0 1> 0.127 308.1
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.128 308.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.132 196.0
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.140 308.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 33 33 -0 -0 1
33 66 33 0 -0 -1
33 33 71 0 -0 0
-0 0 0 37 0 -0
-0 -0 -0 0 37 -0
1 -1 0 -0 -0 40
Compliance Tensor Sij (10-12Pa-1)
22.6 -8.1 -6.7 0 0 -0.6
-8.1 22.6 -6.7 0 0 0.6
-6.7 -6.7 20.4 0 0 0
0 0 0 27.3 0 0
0 0 0 0 27.3 0
-0.6 0.6 0 0 0 24.8
Shear Modulus GV
30 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.02017 -0.12800 0.00000
0.00000 0.00000 0.00000 0.12800 0.02017 0.00000
-0.07228 0.07228 0.00000 0.00000 0.00000 0.00011
Piezoelectric Modulus ‖eijmax
0.07708 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.71429

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: S Co Ga_d
Final Energy/Atom
-4.7612 eV
Corrected Energy
-35.9819 eV
-35.9819 eV = -33.3281 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52961
  • 623159

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)