material

GaS

ID:

mp-9889

DOI:

10.17188/1316772

Warnings: [?]
  1. Large change in a lattice parameter 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
-0.976 eV

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

Energy Above Hull / Atom
0.005 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
3.39 g/cm3

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

Decomposes To
GaS
Band Gap
1.860 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.002 148.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.002 183.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.003 80.2
CdS (mp-672) <0 0 1> <0 0 1> 0.005 45.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.005 284.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 45.8
InP (mp-20351) <1 1 1> <0 0 1> 0.015 183.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.016 343.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.016 164.4
BN (mp-984) <0 0 1> <0 0 1> 0.024 103.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.025 45.8
Cu (mp-30) <1 0 0> <0 0 1> 0.029 91.6
AlN (mp-661) <1 0 0> <0 0 1> 0.032 126.0
CdS (mp-672) <1 0 0> <1 0 0> 0.032 284.8
Au (mp-81) <1 0 0> <0 0 1> 0.033 366.6
Te2W (mp-22693) <1 1 1> <0 0 1> 0.033 114.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.038 217.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.041 274.9
Si (mp-149) <1 0 0> <0 0 1> 0.041 240.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.043 240.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.047 284.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.056 171.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.059 240.6
AlN (mp-661) <0 0 1> <0 0 1> 0.079 34.4
Mg (mp-153) <1 1 1> <0 0 1> 0.081 240.6
Mg (mp-153) <1 1 0> <1 0 0> 0.086 284.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.087 45.8
GaTe (mp-542812) <0 0 1> <0 0 1> 0.091 229.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.091 240.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.094 164.4
Mg (mp-153) <1 0 1> <0 0 1> 0.104 148.9
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.108 320.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.112 171.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.114 171.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.114 160.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.114 164.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.116 343.7
AlN (mp-661) <1 0 1> <0 0 1> 0.123 217.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.128 148.9
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.129 229.1
BN (mp-984) <1 0 1> <0 0 1> 0.130 217.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.132 229.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.132 164.4
WS2 (mp-224) <1 1 0> <0 0 1> 0.133 309.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.138 274.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.149 171.8
Cu (mp-30) <1 1 0> <0 0 1> 0.151 91.6
KCl (mp-23193) <1 1 0> <1 0 0> 0.166 284.8
AlN (mp-661) <1 1 0> <1 0 1> 0.169 191.2
KCl (mp-23193) <1 0 0> <1 1 0> 0.171 164.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 22 1 0 -0 -0
22 91 1 -0 0 -0
1 1 4 0 0 -0
0 -0 0 1 -0 0
-0 0 0 -0 1 0
-0 -0 -0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
11.8 -2.9 -3.1 -4.4 0 0
-2.9 11.8 -3.1 4.4 0 0
-3.1 -3.1 282.2 0 0 0
-4.4 4.4 0 1133.8 0 0
0 0 0 0 1133.8 -8.8
0 0 0 0 -8.8 29.3
Shear Modulus GV
18 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
50.15
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaGeTe (mp-8211) 0.5674 0.006 3
Zn(InSe2)2 (mp-34169) 0.6798 0.001 3
Ga4GeS4 (mp-531297) 0.6424 0.019 3
In4SnS4 (mp-646878) 0.6156 0.000 3
In4GeS4 (mp-556528) 0.6778 0.000 3
LiVSiO4 (mp-767059) 0.7406 0.090 4
LiCoSiO4 (mp-763516) 0.7487 0.078 4
ZnAgPS4 (mp-558807) 0.7171 0.000 4
LiCoSiO4 (mp-762904) 0.7491 0.077 4
LiZnPS4 (mp-11175) 0.7259 0.000 4
GaS (mp-556742) 0.0300 0.001 2
GaSe (mp-1943) 0.1500 0.000 2
GaSe (mp-11342) 0.1517 0.000 2
GaS (mp-2507) 0.0290 0.000 2
GaSe (mp-1572) 0.1461 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 Ga_d
Final Energy/Atom
-4.2270 eV
Corrected Energy
-18.2348 eV
-18.2348 eV = -16.9079 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40824
Submitted by
User remarks:
  • High pressure experimental phase
  • Gallium(II) sulfide - rhombohedral 3R

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)