material

GaS

ID:

mp-2507

DOI:

10.17188/1200464


Tags: Gallium sulfide (1/1) - beta Gallium(II) sulfide - beta Gallium(II) sulfide Gallium sulfide (1/1)

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
-0.984 eV

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

Energy Above Hull / Atom
0.000 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
3.41 g/cm3

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

Decomposes To
Stable
Band Gap
1.882 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 45.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 45.6
AlN (mp-661) <1 1 1> <1 0 1> 0.002 256.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.004 79.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.014 109.5
Au (mp-81) <1 1 0> <1 1 0> 0.018 218.9
Te2W (mp-22693) <1 1 1> <0 0 1> 0.020 113.9
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.020 256.9
CdS (mp-672) <1 1 0> <1 0 0> 0.022 252.8
Ni (mp-23) <1 1 0> <1 0 0> 0.023 316.0
Ni (mp-23) <1 1 1> <0 0 1> 0.026 148.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.028 182.3
AlN (mp-661) <0 0 1> <0 0 1> 0.029 34.2
Si (mp-149) <1 0 0> <0 0 1> 0.030 239.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.030 239.2
AlN (mp-661) <1 0 0> <0 0 1> 0.030 125.3
GaTe (mp-542812) <0 1 0> <1 0 1> 0.033 192.7
Ag (mp-124) <1 1 0> <1 1 0> 0.034 218.9
CdS (mp-672) <0 0 1> <0 0 1> 0.036 45.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.040 341.8
Cu (mp-30) <1 0 0> <0 0 1> 0.040 91.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.042 170.9
CdS (mp-672) <1 1 1> <1 0 0> 0.046 252.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.047 218.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.054 273.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.056 109.5
AlN (mp-661) <1 0 1> <0 0 1> 0.059 216.5
InP (mp-20351) <1 1 1> <0 0 1> 0.061 182.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.062 109.5
GaTe (mp-542812) <0 0 1> <0 0 1> 0.063 227.8
PbS (mp-21276) <1 1 0> <1 0 0> 0.065 316.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.073 109.5
BN (mp-984) <0 0 1> <0 0 1> 0.078 102.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.084 273.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.084 192.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.087 109.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.101 216.5
C (mp-48) <1 1 1> <1 0 0> 0.107 316.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.117 189.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.120 239.2
GaP (mp-2490) <1 1 0> <0 0 1> 0.125 170.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.128 227.8
CdS (mp-672) <1 0 0> <1 0 1> 0.128 256.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.130 341.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.131 45.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.142 159.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.142 109.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.143 216.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.145 170.9
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.145 227.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 23 3 -0 -0 0
23 96 3 -0 -0 0
3 3 4 0 0 0
-0 -0 0 1 0 0
-0 -0 0 0 1 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
11.2 -2.5 -6 0 0 0
-2.5 11.2 -6 0 0 0
-6 -6 233.4 0 0 0
0 0 0 958.6 0 0
0 0 0 0 958.6 0
0 0 0 0 0 27.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
43.75
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.26 0.00 -0.00
0.00 6.26 -0.00
-0.00 -0.00 3.69
Dielectric Tensor εij (total)
9.40 -0.00 -0.00
-0.00 9.40 -0.00
-0.00 -0.00 3.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.40
Polycrystalline dielectric constant εpoly
(total)
7.57
Refractive Index n
2.32
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: S Ga_d
Final Energy/Atom
-4.2321 eV
Corrected Energy
-36.5107 eV
-36.5107 eV = -33.8569 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201344
  • 201345
  • 167394
  • 53586
  • 53587
  • 53588
  • 53589
  • 53590
  • 173940
  • 59
  • 25660
  • 654685
  • 173941

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)