material

SnCl2

ID:

mp-569152

DOI:

10.17188/1274957

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

Tags: Cotunnite-(Sn) Tin chloride

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
-1.389 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
3.58 g/cm3

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

Decomposes To
Stable
Band Gap
3.072 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
Pnma [62]
Hall
-P 2ac 2n
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]
BN (mp-984) <0 0 1> <0 1 0> 0.000 43.8
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.001 262.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.002 161.8
CdS (mp-672) <1 1 1> <0 1 0> 0.002 262.7
TiO2 (mp-390) <1 1 1> <1 0 0> 0.002 161.8
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.003 88.2
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.004 218.9
GaN (mp-804) <1 1 0> <0 0 1> 0.004 175.1
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.005 315.3
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.005 88.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.006 140.1
Cu (mp-30) <1 0 0> <0 1 1> 0.006 168.2
AlN (mp-661) <1 1 0> <0 1 0> 0.006 218.9
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.008 280.4
Au (mp-81) <1 1 0> <0 1 0> 0.008 218.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.010 88.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.010 350.2
CdS (mp-672) <1 0 0> <0 0 1> 0.011 315.3
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.011 306.5
Ag (mp-124) <1 1 0> <0 1 0> 0.012 218.9
SiC (mp-11714) <1 0 1> <0 1 1> 0.013 224.3
C (mp-66) <1 1 1> <0 1 1> 0.013 112.1
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.013 112.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.013 306.5
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.013 336.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.014 315.3
BN (mp-984) <1 1 0> <0 1 0> 0.014 131.3
InAs (mp-20305) <1 1 1> <0 1 1> 0.014 336.4
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.015 218.9
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.015 280.4
C (mp-48) <1 0 1> <0 0 1> 0.016 140.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.016 218.9
Al (mp-134) <1 0 0> <1 0 1> 0.016 264.5
Mg (mp-153) <1 1 0> <0 0 1> 0.018 175.1
Mg (mp-153) <1 0 1> <0 0 1> 0.019 280.2
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.020 184.0
Te2Mo (mp-602) <1 1 1> <0 1 1> 0.020 280.4
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.021 280.4
Ge (mp-32) <1 1 0> <0 0 1> 0.022 140.1
BN (mp-984) <1 0 1> <0 0 1> 0.023 140.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.023 140.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.027 140.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.027 140.1
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.028 280.2
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.028 306.5
InAs (mp-20305) <1 0 0> <0 1 1> 0.029 112.1
BN (mp-984) <1 0 0> <0 0 1> 0.030 210.2
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.030 131.3
InAs (mp-20305) <1 1 0> <0 1 0> 0.031 262.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.033 264.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 1 10 0 0 0
1 3 4 0 0 0
10 4 32 0 0 0
0 0 0 4 0 0
0 0 0 0 13 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
81.7 8 -27.5 0 0 0
8 375.1 -52.9 0 0 0
-27.5 -52.9 47.4 0 0 0
0 0 0 251.5 0 0
0 0 0 0 77.3 0
0 0 0 0 0 875.5
Shear Modulus GV
6 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
9.00
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.93 -0.00 0.00
-0.00 4.49 -0.00
0.00 0.00 3.68
Dielectric Tensor εij (total)
131.43 -0.00 0.00
-0.00 27.44 0.00
0.00 0.00 5.59
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.37
Polycrystalline dielectric constant εpoly
(total)
54.82
Refractive Index n
2.09
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Sn_d Cl
Final Energy/Atom
-3.5616 eV
Corrected Energy
-42.7393 eV
-42.7393 eV = -42.7393 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81977
  • 15452

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)