material

GaS

ID:

mp-9889

DOI:

10.17188/1316772


Tags: Gallium(II) sulfide - rhombohedral 3R

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
-0.979 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 ↑ ↓

  • 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%)

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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.06 -0.07 -0.53
-0.07 6.14 -0.32
-0.53 -0.32 3.87
Dielectric Tensor εij (total)
9.23 -0.16 -1.19
-0.16 9.41 -0.71
-1.19 -0.71 4.30
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.36
Polycrystalline dielectric constant εpoly
(total)
7.65
Refractive Index n
2.31
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
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

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)