material

SnSe
ID:

mp-2693
DOI:

10.17188/1201262

Tags: Tin selenide Tin selenide (1/1)

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
-0.429 eV

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

Energy Above Hull / Atom
0.004 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
5.88 g/cm3

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

Decomposes To
SnSe
Band Gap
0.119 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 294.3
Al (mp-134) <1 1 0> <1 1 0> 0.003 208.1
Al (mp-134) <1 0 0> <1 0 0> 0.003 147.2
Ni (mp-23) <1 1 1> <1 1 1> 0.006 63.7
Ni (mp-23) <1 1 0> <1 1 0> 0.006 52.0
C (mp-66) <1 0 0> <1 0 0> 0.007 331.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.014 156.1
Au (mp-81) <1 0 0> <1 0 0> 0.015 294.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.021 208.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.024 147.2
C (mp-48) <0 0 1> <1 1 1> 0.025 63.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.028 254.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.034 254.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.039 254.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.042 294.3
Ni (mp-23) <1 0 0> <1 1 0> 0.044 260.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.046 191.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.052 294.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.055 104.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.064 73.6
AlN (mp-661) <0 0 1> <1 0 0> 0.070 294.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.074 294.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.083 331.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.099 220.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.117 52.0
C (mp-66) <1 1 0> <1 1 0> 0.131 312.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.134 318.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.136 36.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.145 73.6
Ge (mp-32) <1 0 0> <1 0 0> 0.145 294.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.148 147.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.155 156.1
Si (mp-149) <1 0 0> <1 0 0> 0.157 147.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.187 318.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.192 312.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.192 254.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.192 156.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.203 208.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.204 63.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.206 220.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.212 208.1
Mg (mp-153) <1 1 0> <1 1 0> 0.214 312.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.215 52.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.221 294.3
GaN (mp-804) <1 0 0> <1 0 0> 0.225 183.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.235 147.2
CdS (mp-672) <0 0 1> <1 0 0> 0.237 183.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.241 110.4
Mg (mp-153) <0 0 1> <1 0 0> 0.243 183.9
C (mp-66) <1 1 1> <1 0 0> 0.245 110.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
125 13 13 0 0 0
13 125 13 0 0 0
13 13 125 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
8.2 -0.8 -0.8 0 0 0
-0.8 8.2 -0.8 0 0 0
-0.8 -0.8 8.2 0 0 0
0 0 0 54.5 0 0
0 0 0 0 54.5 0
0 0 0 0 0 54.5
Shear Modulus GV
33 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
1.66
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
45.70 -0.00 -0.00
-0.00 45.70 0.00
-0.00 0.00 45.70
Dielectric Tensor εij (total)
45.70 -0.00 -0.00
-0.00 45.70 0.00
-0.00 0.00 45.70
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
45.70
Polycrystalline dielectric constant εpoly
(total)
45.70
Refractive Index n
6.76
Potentially ferroelectric?
True

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi6O6F (mp-765554) 0.2658 0.060 4
Li2TiCrO4 (mp-773295) 0.2736 0.085 4
LiNiOF (mp-765787) 0.2509 0.041 4
LiNi4O4F (mp-765814) 0.2638 0.066 4
Li2FeCuO4 (mp-773460) 0.2552 0.045 4
ScSb (mp-549) 0.0000 0.000 2
LuTe (mp-1254) 0.0000 0.000 2
NdBi (mp-23300) 0.0000 0.000 2
ThSb (mp-1751) 0.0000 0.000 2
LaSe (mp-1161) 0.0000 0.000 2
KNaH2 (mp-1007637) 0.0000 0.055 3
MnCdO2 (mp-763469) 0.0000 0.053 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
CaCdO2 (mp-753287) 0.0000 0.000 3
RbNaH2 (mp-999274) 0.0000 0.105 3
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.716 1
C (mp-998866) 0.0000 2.757 1
Ca (mp-10683) 0.0000 0.396 1
Se (mp-7755) 0.0000 0.181 1
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
60
U Values
--
Pseudopotentials
VASP PAW: Se Sn_d
Final Energy/Atom
-4.1785 eV
Corrected Energy
-8.3570 eV
-8.3570 eV = -8.3570 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 52424
  • 76032
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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)