material

SnSe

ID:

mp-628773

DOI:

10.17188/1278938


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
-0.593 eV

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

Energy Above Hull / Atom
0.076 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
4.78 g/cm3

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

Decomposes To
SnSe
Band Gap
0.512 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

Electronic Structure

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%)

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]
ZnO (mp-2133) <1 0 0> <0 0 1> -0.002 314.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.003 314.6
Au (mp-81) <1 1 0> <0 0 1> 0.004 269.7
BN (mp-984) <1 0 1> <0 0 1> 0.005 179.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.005 314.6
BN (mp-984) <0 0 1> <0 0 1> 0.007 314.6
Ag (mp-124) <1 1 0> <0 0 1> 0.009 269.7
CdS (mp-672) <0 0 1> <1 0 1> 0.011 246.3
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.011 98.1
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.012 51.2
Ga2O3 (mp-886) <1 1 1> <0 1 1> 0.016 256.0
TeO2 (mp-2125) <1 1 1> <0 1 1> 0.017 102.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.018 218.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.022 224.7
AlN (mp-661) <1 0 1> <1 0 1> 0.024 246.3
CdS (mp-672) <1 1 0> <1 0 1> 0.030 246.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.030 179.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.032 224.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.035 218.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.039 246.3
Mg (mp-153) <1 0 0> <0 1 0> 0.039 318.8
Mg (mp-153) <0 0 1> <0 0 1> 0.041 224.7
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.048 246.3
GaN (mp-804) <1 0 1> <0 1 1> 0.048 153.6
Ga2O3 (mp-886) <1 1 -1> <0 1 0> 0.049 245.2
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.051 204.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.053 44.9
WS2 (mp-224) <1 1 0> <0 0 1> 0.057 314.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.057 73.0
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.058 307.2
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.059 145.9
Si (mp-149) <1 0 0> <1 1 0> 0.060 145.9
GaN (mp-804) <0 0 1> <0 1 0> 0.061 318.8
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.064 246.3
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.065 220.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.066 246.3
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.067 307.2
Mg (mp-153) <1 0 1> <0 1 1> 0.070 153.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.071 224.7
LaF3 (mp-905) <1 0 0> <1 0 1> 0.073 164.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.074 218.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.075 224.7
Ni (mp-23) <1 0 0> <1 0 1> 0.075 246.3
Al (mp-134) <1 1 0> <0 0 1> 0.078 44.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.089 224.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.090 220.7
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.091 98.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.094 269.7
GaAs (mp-2534) <1 0 0> <0 1 0> 0.097 98.1
C (mp-48) <1 0 1> <0 1 0> 0.097 98.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 1 5 0 0 0
1 8 7 0 0 0
5 7 35 0 0 0
0 0 0 -1 0 0
0 0 0 0 11 0
0 0 0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
12 0.5 -1.9 0 0 0
0.5 151.6 -29.2 0 0 0
-1.9 -29.2 34.4 0 0 0
0 0 0 -1554.8 0 0
0 0 0 0 93.1 0
0 0 0 0 0 -2292
Shear Modulus GV
10 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
-36.70
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
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: Sn_d Se
Final Energy/Atom
-4.1094 eV
Corrected Energy
-17.3817 eV
Uncorrected energy = -16.4377 eV Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV Corrected energy = -17.3817 eV

Detailed input parameters and outputs for all calculations


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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)