material

SmS

ID:

mp-1879

DOI:

10.17188/1193491

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

Tags: High pressure experimental phase Samarium(II) sulfide Samarium tantalum sulfide (1.19/1/3.19) - Sm S-part

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
-2.126 eV

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

Energy Above Hull / Atom
0.232 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
3.70 g/cm3

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

Decomposes To
SmS
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ag (mp-124) <1 1 0> <1 0 0> -0.005 250.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 76.8
Ni (mp-23) <1 0 0> <0 0 1> 0.003 61.4
Ag (mp-124) <1 0 0> <0 0 1> 0.004 138.2
Au (mp-81) <1 1 0> <1 0 0> 0.012 250.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.013 76.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.014 236.1
MoS2 (mp-1434) <1 1 1> <1 1 1> 0.014 119.0
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.014 118.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.022 76.8
C (mp-48) <1 1 0> <1 0 0> 0.025 166.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.025 61.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.028 76.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.029 61.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.034 138.2
Mg (mp-153) <1 1 0> <1 1 0> 0.041 118.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.044 199.6
AlN (mp-661) <1 0 1> <1 0 0> 0.044 250.4
GaN (mp-804) <1 1 0> <1 1 0> 0.046 118.0
Au (mp-81) <1 0 0> <0 0 1> 0.049 138.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.053 76.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.060 236.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.073 168.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.074 168.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.083 30.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.083 215.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.085 30.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.090 215.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.095 76.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.105 138.2
BN (mp-984) <1 0 1> <0 0 1> 0.143 199.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.146 322.5
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.159 276.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.160 30.7
Mg (mp-153) <0 0 1> <0 0 1> 0.161 168.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.162 276.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.183 61.4
C (mp-66) <1 1 0> <0 0 1> 0.192 383.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.200 291.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.222 230.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.238 307.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.239 307.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.249 261.1
BN (mp-984) <1 0 0> <0 0 1> 0.265 215.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.269 291.8
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.301 254.6
GaN (mp-804) <1 0 0> <0 0 1> 0.308 168.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.319 215.0
Te2W (mp-22693) <0 0 1> <0 0 1> 0.319 337.9
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.320 291.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 50 -0 0 0 0
50 101 -0 0 0 0
-0 -0 -1 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
13.2 -6.6 -1.9 0 0 0
-6.6 13.2 -1.9 0 0 0
-1.9 -1.9 -1158.3 0 0 0
0 0 0 18552.8 0 0
0 0 0 0 18552.8 0
0 0 0 0 0 15.8
Shear Modulus GV
23 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
767.71
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaSe (mp-642890) 0.2252 0.248 2
CeS (mp-20560) 0.3270 0.330 2
YS (mp-22562) 0.1331 0.209 2
BiSe (mp-1063755) 0.3320 0.272 2
LaSe (mp-1065583) 0.2664 0.246 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: S Sm_3
Final Energy/Atom
-6.2163 eV
Corrected Energy
-26.1921 eV
-26.1921 eV = -24.8652 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72724
  • 41151
  • 69711
Submitted by
User remarks:
  • High pressure experimental phase
  • Samarium(II) sulfide

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)