material

SnSe

ID:

mp-628773

DOI:

10.17188/1278938

Warnings: [?]
  1. Volume change > 20.0%

Tags: 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
Non-magnetic
Formation Energy / Atom
-0.363 eV

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

Energy Above Hull / Atom
0.070 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
4.77 g/cm3

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

Decomposes To
SnSe
Band Gap
0.467 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]
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Sn_d Se
Final Energy/Atom
-4.1124 eV
Corrected Energy
-16.4496 eV
-16.4496 eV = -16.4496 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52423

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)