material

GaS

ID:

mp-556742

DOI:

10.17188/1269511

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Gallium sulfide (1/1) 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
-0.980 eV

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

Energy Above Hull / Atom
0.001 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
3.42 g/cm3

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

Decomposes To
GaS
Band Gap
2.012 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 227.4
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 136.4
GaTe (mp-542812) <0 0 1> <0 0 1> 227.4
LaF3 (mp-905) <0 0 1> <0 0 1> 45.5
AlN (mp-661) <1 1 1> <1 0 1> 256.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 45.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 79.6
AlN (mp-661) <0 0 1> <0 0 1> 34.1
Au (mp-81) <1 1 0> <1 1 0> 218.4
Te2W (mp-22693) <1 1 1> <0 0 1> 113.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 109.2
YVO4 (mp-19133) <0 0 1> <1 0 1> 256.3
GaTe (mp-542812) <0 1 0> <1 0 1> 192.2
Ag (mp-124) <1 1 0> <1 1 0> 218.4
CdS (mp-672) <1 1 0> <1 0 0> 252.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 238.8
Ni (mp-23) <1 1 0> <1 0 0> 315.3
Si (mp-149) <1 0 0> <0 0 1> 238.8
AlN (mp-661) <1 0 0> <0 0 1> 125.1
Ni (mp-23) <1 1 1> <0 0 1> 147.8
AlN (mp-661) <1 0 1> <0 0 1> 216.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 181.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 170.6
PbSe (mp-2201) <1 0 0> <0 0 1> 272.9
PbSe (mp-2201) <1 1 0> <1 1 0> 109.2
Cu (mp-30) <1 0 0> <0 0 1> 91.0
CdS (mp-672) <0 0 1> <0 0 1> 45.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 341.1
PbS (mp-21276) <1 1 0> <1 0 0> 315.3
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 218.4
GaSb (mp-1156) <1 1 0> <1 1 0> 109.2
CdS (mp-672) <1 1 1> <1 0 0> 252.2
CdSe (mp-2691) <1 1 0> <1 1 0> 109.2
Te2W (mp-22693) <0 0 1> <1 1 0> 109.2
InP (mp-20351) <1 1 1> <0 0 1> 181.9
YAlO3 (mp-3792) <1 0 1> <1 0 1> 192.2
C (mp-48) <1 1 1> <1 0 0> 315.3
SiO2 (mp-6930) <1 0 1> <1 0 1> 256.3
BN (mp-984) <0 0 1> <0 0 1> 102.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 272.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 216.0
KCl (mp-23193) <1 1 1> <0 0 1> 216.0
CdS (mp-672) <1 0 0> <1 0 1> 256.3
SiC (mp-8062) <1 1 0> <1 1 0> 109.2
MgO (mp-1265) <1 1 1> <0 0 1> 216.0
LiF (mp-1138) <1 1 1> <0 0 1> 352.5
SiC (mp-7631) <1 0 1> <0 0 1> 193.3
GaP (mp-2490) <1 1 0> <0 0 1> 170.6
C (mp-66) <1 1 0> <0 0 1> 91.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 189.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 22 3 -0 0 -0
22 95 3 -0 0 -0
3 3 6 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 -3.7 0 0 0
-2.5 11.2 -3.7 0 0 0
-3.7 -3.7 170.9 0 0 0
0 0 0 872.7 0 0
0 0 0 0 872.7 0
0 0 0 0 0 27.4
Shear Modulus GV
19 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
37.67
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaGeTe (mp-8211) 0.5768 0.006 3
Zn(InSe2)2 (mp-34169) 0.6919 0.001 3
Ga4GeS4 (mp-531297) 0.6448 0.019 3
In4SnS4 (mp-646878) 0.6159 0.000 3
In4GeS4 (mp-556528) 0.6776 0.000 3
LiVSiO4 (mp-767059) 0.7402 0.090 4
LiCoSiO4 (mp-763516) 0.7479 0.078 4
ZnAgPS4 (mp-558807) 0.7275 0.000 4
LiCoSiO4 (mp-762904) 0.7484 0.077 4
LiZnPS4 (mp-11175) 0.7387 0.000 4
GaS (mp-9889) 0.0300 0.005 2
GaSe (mp-1943) 0.1372 0.000 2
GaSe (mp-11342) 0.1383 0.000 2
GaS (mp-2507) 0.0150 0.000 2
GaSe (mp-1572) 0.1324 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: Ga_d S
Final Energy/Atom
-4.2309 eV
Corrected Energy
-36.5011 eV
-36.5011 eV = -33.8473 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 635254
Submitted by
User remarks:
  • Gallium sulfide (1/1)
  • High pressure experimental phase

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)