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-0.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.820 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.000 | 294.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.003 | 208.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.003 | 147.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.006 | 63.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.006 | 52.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.007 | 331.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.014 | 156.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.015 | 294.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.021 | 208.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.024 | 147.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.025 | 63.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.028 | 254.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.034 | 254.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.039 | 254.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.042 | 294.3 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.044 | 260.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.046 | 191.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.052 | 294.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.055 | 104.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.064 | 73.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.070 | 294.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.074 | 294.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.083 | 331.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.099 | 220.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.117 | 52.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.131 | 312.2 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.134 | 318.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.136 | 36.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.145 | 73.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.145 | 294.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.148 | 147.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.155 | 156.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.157 | 147.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.187 | 318.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.192 | 312.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.192 | 254.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.192 | 156.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.203 | 208.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.204 | 63.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.206 | 220.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.212 | 208.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.214 | 312.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.215 | 52.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.221 | 294.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.225 | 183.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.235 | 147.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.237 | 183.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.241 | 110.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.243 | 183.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.245 | 110.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 13 | 13 | 0 | 0 | 0 |
13 | 125 | 13 | 0 | 0 | 0 |
13 | 13 | 125 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 8.2 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 54.5 | 0 | 0 |
0 | 0 | 0 | 0 | 54.5 | 0 |
0 | 0 | 0 | 0 | 0 | 54.5 |
Shear Modulus GV33 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR50 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy1.66 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
45.70 | 0.00 | 0.00 |
0.00 | 45.70 | -0.00 |
0.00 | -0.00 | 45.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
45.70 | 0.00 | 0.00 |
0.00 | 45.70 | -0.00 |
0.00 | -0.00 | 45.70 |
Polycrystalline dielectric constant
εpoly∞
45.70
|
Polycrystalline dielectric constant
εpoly
45.70
|
Refractive Index n6.76 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
NdBi (mp-23300) | 0.0000 | 0.000 | 2 |
ScSb (mp-549) | 0.0000 | 0.000 | 2 |
LuTe (mp-1254) | 0.0000 | 0.042 | 2 |
BeSe (mp-11335) | 0.0000 | 0.545 | 2 |
ThSb (mp-1751) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
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-4.1827 eV |
Corrected Energy-8.3653 eV
-8.3653 eV = -8.3653 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)