material

SnSe

ID:

mp-2168

DOI:

10.17188/1197111


Tags: Tin selenide - beta, HT Tin(II) selenide Tin selenide - HT Tin selenide 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
-0.421 eV

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

Energy Above Hull / Atom
0.011 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
5.92 g/cm3

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

Decomposes To
SnSe
Band Gap
0.704 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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

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]
C (mp-48) <1 1 1> <0 1 0> 0.007 202.9
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.013 164.2
GaAs (mp-2534) <1 0 0> <0 1 1> 0.017 164.2
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.020 218.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.021 206.1
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.023 218.9
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.023 276.7
Al (mp-134) <1 1 0> <0 0 1> 0.025 206.1
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.025 103.1
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.025 273.6
KCl (mp-23193) <1 0 0> <0 1 1> 0.025 164.2
Al (mp-134) <1 0 0> <1 0 1> 0.030 145.9
Ge (mp-32) <1 0 0> <0 1 1> 0.033 164.2
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.033 145.9
C (mp-66) <1 0 0> <0 1 1> 0.034 164.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.039 154.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.041 350.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.042 51.5
GaN (mp-804) <1 0 1> <0 0 1> 0.046 154.6
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.047 350.5
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.049 313.6
Ga2O3 (mp-886) <1 1 -1> <0 1 1> 0.063 164.2
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.086 273.6
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.089 73.8
NaCl (mp-22862) <1 0 0> <0 1 1> 0.090 164.2
Cu (mp-30) <1 1 0> <0 0 1> 0.093 206.1
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.098 313.6
Ni (mp-23) <1 1 0> <0 1 0> 0.109 258.3
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.109 291.9
BN (mp-984) <1 1 1> <0 1 0> 0.113 202.9
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.125 291.9
Te2W (mp-22693) <0 1 1> <1 0 1> 0.125 291.9
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.132 145.9
Mg (mp-153) <1 0 1> <1 1 1> 0.134 75.3
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.135 218.9
LiF (mp-1138) <1 0 0> <0 1 0> 0.146 147.6
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.150 145.9
BN (mp-984) <1 0 1> <1 0 1> 0.153 218.9
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.156 369.0
Si (mp-149) <1 0 0> <1 0 1> 0.156 145.9
AlN (mp-661) <0 0 1> <0 1 1> 0.157 273.6
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.161 328.4
MgO (mp-1265) <1 0 0> <0 1 0> 0.163 18.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.172 73.8
TiO2 (mp-390) <1 0 1> <0 1 0> 0.173 313.6
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.176 109.5
LaF3 (mp-905) <0 0 1> <0 1 1> 0.177 273.6
Ag (mp-124) <1 1 1> <0 1 1> 0.183 273.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.186 218.9
GaN (mp-804) <1 0 0> <0 1 0> 0.187 184.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 3 40 0 0 0
3 37 4 0 0 0
40 4 82 0 0 0
0 0 0 2 0 0
0 0 0 0 53 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
18.5 -0.4 -9 0 0 0
-0.4 27 -1.2 0 0 0
-9 -1.2 16.7 0 0 0
0 0 0 551.2 0 0
0 0 0 0 18.9 0
0 0 0 0 0 135.8
Shear Modulus GV
22 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
13.08
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlCl (mp-571079) 0.4000 0.020 2
SnS (mp-559676) 0.1975 0.017 2
PbSe (mp-1063670) 0.2817 0.052 2
PbS (mp-1018115) 0.2208 0.038 2
GeS (mp-12910) 0.3043 0.045 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Three in one: Ordered nanostructures of SnSe, SnO2, and elemental tin (see SEM image) were prepared by template-assisted synthesis in porous alumina and macroporous silicon. The use of the templates a [...]
Colloidal SnSe nanowires were prepared from commercially available Sn[N(SiMe3)2]2, and trioctylphosphine selenide (TOP-Se) in oleylamine (OLA) or OLA/TOPO (trioctylphosphine oxide) solvent mixture by [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SnSe.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Se Sn_d
Final Energy/Atom
-4.1709 eV
Corrected Energy
-16.6836 eV
-16.6836 eV = -16.6836 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 291153
  • 50561
  • 651925
  • 100673
  • 50562
  • 50558
  • 50559
  • 50564
  • 50560
  • 52423
  • 50563
Submitted by
User remarks:
  • High pressure experimental phase
  • Tin(II) selenide

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)