Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.436 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 eVThe 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. |
Density5.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnSe |
Band Gap1.334 eVIn 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. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.000 | 95.4 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.001 | 159.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.001 | 213.3 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.002 | 106.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.005 | 213.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.005 | 319.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.008 | 324.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.009 | 248.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 0.010 | 319.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.011 | 305.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.012 | 57.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.012 | 72.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.014 | 152.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.016 | 286.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.020 | 218.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.021 | 339.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.021 | 218.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.026 | 218.8 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 0.027 | 266.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.029 | 218.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 0.029 | 319.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.030 | 171.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.031 | 324.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.032 | 248.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 0.033 | 213.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.033 | 286.3 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 0.034 | 266.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.038 | 305.4 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.040 | 170.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.041 | 218.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.041 | 170.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 0.046 | 159.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.046 | 218.8 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 0.047 | 159.8 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.051 | 75.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.052 | 229.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.052 | 248.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.052 | 152.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 1 1> | 0.053 | 159.8 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.056 | 248.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.058 | 319.7 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.060 | 149.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.061 | 305.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.064 | 291.7 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.067 | 170.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.070 | 95.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.071 | 114.5 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.072 | 150.8 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.074 | 49.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 0.079 | 283.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 13 | 28 | 0 | 0 | 0 |
13 | 39 | 8 | 0 | 0 | 0 |
28 | 8 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
62.4 | -15.5 | -23.8 | 0 | 0 | 0 |
-15.5 | 29.9 | 2.8 | 0 | 0 | 0 |
-23.8 | 2.8 | 24.5 | 0 | 0 | 0 |
0 | 0 | 0 | 83.8 | 0 | 0 |
0 | 0 | 0 | 0 | 35.2 | 0 |
0 | 0 | 0 | 0 | 0 | 69.4 |
Shear Modulus GV17 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy1.72 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
16.94 | 0.00 | 0.00 |
0.00 | 15.27 | 0.00 |
0.00 | 0.00 | 18.67 |
Dielectric Tensor εij (total) |
||
---|---|---|
32.33 | 0.00 | 0.00 |
0.00 | 27.13 | 0.00 |
0.00 | 0.00 | 46.30 |
Polycrystalline dielectric constant
εpoly∞
16.96
|
Polycrystalline dielectric constant
εpoly
35.25
|
Refractive Index n4.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GeSe (mp-700) | 0.5341 | 0.041 | 2 |
GeTe (mp-628781) | 0.6483 | 0.114 | 2 |
SnS (mp-2231) | 0.3849 | 0.000 | 2 |
GeTe (mp-1080459) | 0.2353 | 0.053 | 2 |
PbS (mp-1078500) | 0.6008 | 0.033 | 2 |
Explore more synthesis descriptions for materials of composition SnSe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Se |
Final Energy/Atom-4.1798 eV |
Corrected Energy-33.4385 eV
-33.4385 eV = -33.4385 eV (uncorrected energy)
|
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)