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-0.427 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnSe |
Band Gap0.610 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV22 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy13.08 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlCl (mp-571079) | 0.4000 | 0.019 | 2 |
SnS (mp-559676) | 0.1975 | 0.015 | 2 |
PbSe (mp-1063670) | 0.2817 | 0.052 | 2 |
PbS (mp-1018115) | 0.2208 | 0.039 | 2 |
GeS (mp-12910) | 0.3043 | 0.044 | 2 |
Explore more synthesis descriptions for materials of composition SnSe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Se |
Final Energy/Atom-4.1707 eV |
Corrected Energy-16.6827 eV
-16.6827 eV = -16.6827 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)