material

SmS
ID:

mp-1269
DOI:

10.17188/1189122

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: Samarium sulfide (1/1) High pressure experimental phase Samarium(II) sulfide

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
-2.358 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
6.64 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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 ↑ ↓

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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 222.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.006 64.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.013 289.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.013 32.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.015 222.8
BN (mp-984) <1 0 1> <1 1 0> 0.019 181.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.019 222.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.022 222.8
Ni (mp-23) <1 0 0> <1 0 0> 0.022 160.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.023 181.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.036 289.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.038 55.7
C (mp-66) <1 0 0> <1 0 0> 0.038 64.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.041 45.5
Au (mp-81) <1 1 0> <1 1 0> 0.047 272.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.048 32.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.073 225.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.073 167.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.074 225.1
CdS (mp-672) <1 0 0> <1 1 0> 0.075 318.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.076 91.0
C (mp-48) <1 0 1> <1 0 0> 0.078 257.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.082 45.5
C (mp-48) <0 0 1> <1 0 0> 0.089 257.3
Al (mp-134) <1 1 1> <1 0 0> 0.089 225.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.092 289.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.097 32.2
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.106 318.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.114 257.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.115 334.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.119 64.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.123 318.3
Ag (mp-124) <1 1 0> <1 1 0> 0.127 272.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.131 136.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.133 96.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.136 222.8
Al (mp-134) <1 1 0> <1 1 0> 0.157 45.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.162 128.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.166 128.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.173 272.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.174 167.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.175 160.8
BN (mp-984) <1 0 0> <1 0 0> 0.183 96.5
Al (mp-134) <1 0 0> <1 0 0> 0.186 32.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.207 181.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.210 257.3
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.215 289.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.216 222.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.222 160.8
AlN (mp-661) <1 0 0> <1 1 1> 0.225 278.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
219 26 26 0 0 0
26 219 26 0 0 0
26 26 219 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
4.7 -0.5 -0.5 0 0 0
-0.5 4.7 -0.5 0 0 0
-0.5 -0.5 4.7 0 0 0
0 0 0 49.3 0 0
0 0 0 0 49.3 0
0 0 0 0 0 49.3
Shear Modulus GV
51 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
3.57
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
LaAs (mp-708) 0.0000 0.000 2
PrAs (mp-10622) 0.0000 0.000 2
ThGe (mp-1093) 0.0000 0.000 2
CeAs (mp-2748) 0.0000 0.000 2
UBi (mp-22886) 0.0000 0.213 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 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
None
U Values
--
Pseudopotentials
VASP PAW: S Sm_3
Final Energy/Atom
-6.4482 eV
Corrected Energy
-13.5598 eV
-13.5598 eV = -12.8963 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
  • 44130
  • 650950
  • 650934
  • 650942
  • 650944
  • 650917
  • 603121
  • 650952
  • 650951
  • 52100
  • 650916
  • 650919
  • 650941
  • 650935
  • 650936
  • 650918
  • 650938
  • 650946
  • 650937
  • 650912
  • 43592
Submitted by
User remarks:
  • Samarium 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)