material

SnSe

ID:

mp-2168

DOI:

10.17188/1197111


Tags: Tin selenide - beta, HT Tin selenide Tin selenide - HT

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
-0.421 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
0.269 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
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
  • 50560
  • 50561
  • 50562
  • 50563
  • 50564
  • 100673
  • 651925
  • 50559

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)