material

Sm2S3

ID:

mp-1403

DOI:

10.17188/1189889


Tags: Samarium sulfide - alpha Samarium sulfide - A-type

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
-2.469 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
5.72 g/cm3

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

Decomposes To
Stable
Band Gap
0.744 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.007 137.4
CdS (mp-672) <1 0 1> <1 1 0> 0.010 130.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.022 89.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.028 230.6
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.033 137.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.052 297.2
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.057 206.1
NaCl (mp-22862) <1 1 0> <0 1 1> 0.059 137.4
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.059 208.1
ZnO (mp-2133) <1 1 0> <0 1 1> 0.064 274.8
MgO (mp-1265) <1 1 0> <0 1 1> 0.070 206.1
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.071 68.7
C (mp-48) <1 0 1> <1 0 1> 0.075 119.1
BN (mp-984) <0 0 1> <0 0 1> 0.077 148.6
BN (mp-984) <1 0 0> <1 0 0> 0.103 115.3
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.106 230.6
Al (mp-134) <1 1 0> <0 1 1> 0.106 68.7
PbS (mp-21276) <1 1 0> <0 1 1> 0.120 206.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.128 178.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.129 327.0
Te2W (mp-22693) <1 0 0> <0 0 1> 0.130 297.2
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.130 137.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.138 115.3
GaN (mp-804) <1 1 0> <1 1 0> 0.142 261.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.142 130.9
BN (mp-984) <1 0 1> <1 0 1> 0.147 119.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.152 118.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.155 237.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.161 178.3
GaN (mp-804) <0 0 1> <0 0 1> 0.162 297.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.167 327.0
BN (mp-984) <1 1 0> <0 0 1> 0.169 237.8
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.169 247.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.191 327.0
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.194 261.7
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.196 274.8
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.200 68.7
Mg (mp-153) <0 0 1> <0 0 1> 0.212 208.1
BN (mp-984) <1 1 1> <0 0 1> 0.214 237.8
Te2W (mp-22693) <0 1 0> <0 1 1> 0.224 274.8
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.225 274.8
GaN (mp-804) <1 0 0> <0 0 1> 0.231 118.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.234 261.7
C (mp-48) <1 1 0> <1 1 0> 0.239 130.9
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.250 89.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.273 178.3
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.284 247.8
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.284 309.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.285 230.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.285 356.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
107 58 53 0 0 0
58 116 50 0 0 0
53 50 147 0 0 0
0 0 0 36 0 0
0 0 0 0 41 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
13.9 -5.7 -3.1 0 0 0
-5.7 12.4 -2.2 0 0 0
-3.1 -2.2 8.7 0 0 0
0 0 0 27.6 0 0
0 0 0 0 24.2 0
0 0 0 0 0 26
Shear Modulus GV
37 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: S Sm_3
Final Energy/Atom
-6.4347 eV
Corrected Energy
-136.6562 eV
-136.6562 eV = -128.6947 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81360
  • 72821

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)