material

SnSe
ID:

mp-691
DOI:

10.17188/1284598

Tags: High pressure experimental phase Tin(II) selenide Tin selenide

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
NM
Formation Energy / Atom
-0.436 eV

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

Energy Above Hull / Atom
0.003 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
5.83 g/cm3

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

Decomposes To
SnSe
Band Gap
1.334 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

Electronic Structure

Topological data for ICSD ID 16997 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.000 95.4
Ni (mp-23) <1 0 0> <0 1 1> 0.001 159.8
BN (mp-984) <0 0 1> <1 0 0> 0.001 213.3
InP (mp-20351) <1 0 0> <0 1 1> 0.002 106.6
KCl (mp-23193) <1 1 1> <1 0 0> 0.005 213.3
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.005 319.7
AlN (mp-661) <1 1 0> <0 0 1> 0.008 324.5
CdS (mp-672) <1 1 0> <0 0 1> 0.009 248.2
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.010 319.7
InP (mp-20351) <1 1 1> <0 0 1> 0.011 305.4
CdS (mp-672) <1 0 0> <0 0 1> 0.012 57.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.012 72.9
PbS (mp-21276) <1 1 0> <0 0 1> 0.014 152.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.016 286.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.020 218.8
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.021 339.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.021 218.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.026 218.8
InSb (mp-20012) <1 0 0> <0 1 1> 0.027 266.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.029 218.8
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.029 319.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.030 171.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.031 324.5
C (mp-48) <1 0 0> <0 1 0> 0.032 248.7
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.033 213.1
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.033 286.3
CdTe (mp-406) <1 0 0> <0 1 1> 0.034 266.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.038 305.4
Si (mp-149) <1 1 0> <1 0 1> 0.040 170.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.041 218.8
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.041 170.0
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.046 159.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.046 218.8
NaCl (mp-22862) <1 0 0> <0 1 1> 0.047 159.8
Mg (mp-153) <1 0 1> <1 1 1> 0.051 75.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.052 229.1
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.052 248.2
InP (mp-20351) <1 1 0> <0 0 1> 0.052 152.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 1> 0.053 159.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.056 248.2
LiF (mp-1138) <1 1 1> <0 1 1> 0.058 319.7
Cu (mp-30) <1 1 0> <0 1 0> 0.060 149.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.061 305.4
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.064 291.7
GaP (mp-2490) <1 1 0> <1 0 1> 0.067 170.0
C (mp-48) <0 0 1> <0 0 1> 0.070 95.4
Cu (mp-30) <1 1 1> <0 0 1> 0.071 114.5
Mg (mp-153) <1 1 1> <1 1 1> 0.072 150.8
Au (mp-81) <1 1 0> <0 1 0> 0.074 49.7
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.079 283.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
30 13 28 0 0 0
13 39 8 0 0 0
28 8 67 0 0 0
0 0 0 12 0 0
0 0 0 0 28 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
62.4 -15.5 -23.8 0 0 0
-15.5 29.9 2.8 0 0 0
-23.8 2.8 24.5 0 0 0
0 0 0 83.8 0 0
0 0 0 0 35.2 0
0 0 0 0 0 69.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
16.94 0.00 0.00
0.00 15.27 0.00
0.00 0.00 18.67
Dielectric Tensor εij (total)
32.33 0.00 0.00
0.00 27.13 0.00
0.00 0.00 46.30
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
16.96
Polycrystalline dielectric constant εpoly
(total)
35.25
Refractive Index n
4.12
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GeSe (mp-700) 0.5341 0.041 2
GeTe (mp-628781) 0.6483 0.114 2
SnS (mp-2231) 0.3849 0.000 2
GeTe (mp-1080459) 0.2353 0.053 2
PbS (mp-1078500) 0.6008 0.033 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

10.1002/anie.200502665
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 [...]
10.1002/anie.201105614
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sn_d Se
Final Energy/Atom
-4.1798 eV
Corrected Energy
-35.3265 eV
Uncorrected energy = -33.4385 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -35.3265 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 291152
  • 50548
  • 50544
  • 651926
  • 656777
  • 50549
  • 41740
  • 50543
  • 50556
  • 50551
  • 50545
  • 41751
  • 50555
  • 50554
  • 50550
  • 50542
  • 651912
  • 50552
  • 50553
  • 651906
  • 50546
  • 52426
  • 651924
  • 603514
  • 651919
  • 651920
  • 651914
  • 186650
  • 16997
  • 50557
  • 50547
  • 600595
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)