material

SrS

ID:

mp-1087

DOI:

10.17188/1187413


Tags: Strontium sulfide Strontium sulfide - B1

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
-2.482 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
3.57 g/cm3

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

Decomposes To
Stable
Band Gap
2.497 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 294.1
Al (mp-134) <1 1 0> <1 1 0> 0.001 208.0
Al (mp-134) <1 0 0> <1 0 0> 0.001 147.1
Ni (mp-23) <1 1 1> <1 1 1> 0.008 63.7
Ni (mp-23) <1 1 0> <1 1 0> 0.009 52.0
C (mp-66) <1 0 0> <1 0 0> 0.009 330.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.016 208.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.017 156.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.017 147.1
Au (mp-81) <1 0 0> <1 0 0> 0.017 294.1
C (mp-48) <0 0 1> <1 1 1> 0.021 63.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.023 254.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.039 254.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.041 294.1
Ni (mp-23) <1 0 0> <1 1 0> 0.043 260.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.044 294.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.044 254.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.047 104.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.051 73.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.052 191.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.067 330.9
AlN (mp-661) <0 0 1> <1 0 0> 0.072 294.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.074 294.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.080 220.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.104 52.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.112 36.8
C (mp-66) <1 1 0> <1 1 0> 0.116 312.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.120 73.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.136 156.0
Ge (mp-32) <1 0 0> <1 0 0> 0.141 294.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.144 147.1
LaF3 (mp-905) <1 0 0> <1 1 1> 0.144 318.4
Si (mp-149) <1 0 0> <1 0 0> 0.152 147.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.175 156.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.181 294.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.182 318.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.188 312.0
GaN (mp-804) <1 0 0> <1 0 0> 0.189 183.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.189 63.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.194 52.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.198 220.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.203 254.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.203 208.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.208 208.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.210 36.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.212 147.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.225 147.1
Mg (mp-153) <1 1 0> <1 1 0> 0.231 312.0
Cu (mp-30) <1 1 0> <1 1 0> 0.236 208.0
Mg (mp-153) <1 0 0> <1 0 0> 0.255 183.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
106 17 17 0 0 0
17 106 17 0 0 0
17 17 106 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
9.9 -1.4 -1.4 0 0 0
-1.4 9.9 -1.4 0 0 0
-1.4 -1.4 9.9 0 0 0
0 0 0 38.2 0 0
0 0 0 0 38.2 0
0 0 0 0 0 38.2
Shear Modulus GV
34 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.65 -0.00 0.00
-0.00 4.65 0.00
0.00 0.00 4.65
Dielectric Tensor εij (total)
11.87 0.00 0.00
0.00 11.87 0.00
0.00 0.00 11.87
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.65
Polycrystalline dielectric constant εpoly
(total)
11.87
Refractive Index n
2.16
Potentially ferroelectric?
False

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi6O6F (mp-765554) 0.2658 0.060 4
Li2TiCrO4 (mp-773295) 0.2736 0.085 4
LiNiOF (mp-765787) 0.2509 0.041 4
LiNi4O4F (mp-765814) 0.2638 0.066 4
Li2FeCuO4 (mp-773460) 0.2552 0.045 4
ZrB (mp-451) 0.0000 0.367 2
TbTe (mp-1176) 0.0000 0.001 2
BaO (mp-1342) 0.0000 0.000 2
PrSe (mp-1674) 0.0000 0.000 2
ThS (mp-503) 0.0000 0.000 2
KNaH2 (mp-1007637) 0.0000 0.055 3
MnCdO2 (mp-763469) 0.0000 0.053 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
CaCdO2 (mp-753287) 0.0000 0.000 3
RbNaH2 (mp-999274) 0.0000 0.105 3
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.716 1
C (mp-998866) 0.0000 2.757 1
Ca (mp-10683) 0.0000 0.396 1
Se (mp-7755) 0.0000 0.181 1
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
60
U Values
--
Pseudopotentials
VASP PAW: S Sr_sv
Final Energy/Atom
-5.0566 eV
Corrected Energy
-10.7766 eV
-10.7766 eV = -10.1131 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 651056
  • 28900
  • 651057
  • 651068
  • 182724
  • 651054
  • 164143
  • 52112
  • 53941
  • 651059
  • 651060
  • 651061
  • 651062
  • 249177
  • 659132
  • 30239

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)