material

SnSe2

ID:

mp-665

DOI:

10.17188/1281463


Tags: Tin(IV) 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
Unknown
Formation Energy / Atom
-0.344 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
5.12 g/cm3

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

Decomposes To
Stable
Band Gap
0.702 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
SiC (mp-7631) <1 0 1> <1 0 1> 0.002 237.9
Si (mp-149) <1 1 1> <0 0 1> 0.005 52.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.006 168.9
Cu (mp-30) <1 1 1> <0 0 1> 0.007 90.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.007 52.0
GaN (mp-804) <0 0 1> <0 0 1> 0.008 116.9
InP (mp-20351) <1 1 1> <0 0 1> 0.008 246.9
SiC (mp-7631) <1 0 0> <1 0 1> 0.012 237.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.014 90.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.015 240.7
TiO2 (mp-390) <1 0 0> <1 0 1> 0.015 148.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.016 324.8
C (mp-66) <1 1 0> <1 1 1> 0.017 144.3
Au (mp-81) <1 1 1> <0 0 1> 0.017 90.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.020 214.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.021 214.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.022 231.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.026 160.5
LiF (mp-1138) <1 0 0> <1 0 1> 0.027 267.6
AlN (mp-661) <1 0 0> <1 0 0> 0.028 187.2
AlN (mp-661) <1 0 1> <1 1 0> 0.029 231.6
C (mp-48) <1 1 0> <1 0 1> 0.030 237.9
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.030 231.6
Mg (mp-153) <1 1 1> <1 1 1> 0.031 240.5
PbS (mp-21276) <1 0 0> <1 1 0> 0.032 185.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.032 240.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.036 214.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.040 272.8
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.041 288.7
AlN (mp-661) <1 1 1> <1 1 0> 0.042 231.6
Ge (mp-32) <1 0 0> <1 0 1> 0.051 267.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.052 52.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.052 155.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.053 324.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.053 207.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.054 52.0
Si (mp-149) <1 0 0> <0 0 1> 0.057 207.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.058 214.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.058 155.9
Ag (mp-124) <1 1 1> <0 0 1> 0.059 90.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.061 116.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.064 277.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.064 246.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.065 214.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.079 237.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.081 231.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.082 90.9
GaAs (mp-2534) <1 0 0> <1 0 1> 0.084 267.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.086 207.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.092 103.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 21 3 0 0 0
21 85 3 -0 0 0
3 3 5 0 0 0
0 -0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
12.8 -3 -5.9 -4.1 0 0
-3 12.8 -5.9 4.1 0 0
-5.9 -5.9 228.9 0 0 0
-4.1 4.1 0 611.4 0 0
0 0 0 0 611.4 -8.1
0 0 0 0 -8.1 31.5
Shear Modulus GV
17 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
26.84
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Se Sn_d
Final Energy/Atom
-4.0066 eV
Corrected Energy
-12.0198 eV
-12.0198 eV = -12.0198 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 601190
  • 651910
  • 651921
  • 43594
  • 656780
  • 43857

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)