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 / Atom0.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.530 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. |
Density6.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn2Se3 |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 228.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 57.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 243.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 300.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 286.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 228.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 228.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 357.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 214.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 300.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 271.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 186.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 314.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 271.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 300.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 300.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 186.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 186.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 114.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 200.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 200.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 228.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 271.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 228.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 228.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 228.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 114.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 271.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 257.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 271.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaTmS2 (mp-9076) | 0.2012 | 0.000 | 3 |
Li3Ni5O8 (mp-771980) | 0.1958 | 0.012 | 3 |
NaLuS2 (mp-9035) | 0.2017 | 0.000 | 3 |
Ba2NF (mp-1018096) | 0.2051 | 0.010 | 3 |
NaErS2 (mp-3613) | 0.2045 | 0.000 | 3 |
Li3Cr2FeO6 (mp-773312) | 0.1942 | 0.676 | 4 |
Li2CrCuO4 (mp-773309) | 0.1845 | 0.029 | 4 |
Li2CoO2F (mp-764063) | 0.1826 | 0.000 | 4 |
Li4Cr3FeO8 (mp-769755) | 0.1876 | 0.502 | 4 |
Li4TiNi3O8 (mp-771719) | 0.1864 | 0.028 | 4 |
Bi2Te3 (mp-568390) | 0.2151 | 0.248 | 2 |
PbS (mp-1057015) | 0.3308 | 0.001 | 2 |
In2Se3 (mp-20830) | 0.0915 | 0.530 | 2 |
Sn4As3 (mp-12531) | 0.3261 | 0.000 | 2 |
Sb2Te3 (mp-1080789) | 0.3035 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6247 | 0.139 | 5 |
Hg (mp-982872) | 0.3796 | 0.020 | 1 |
Se (mp-7755) | 0.4256 | 0.181 | 1 |
Te (mp-10654) | 0.4171 | 0.047 | 1 |
Te (mp-105) | 0.3742 | 0.047 | 1 |
P (mp-53) | 0.4472 | 0.144 | 1 |
Explore more synthesis descriptions for materials of composition In2Se3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Se |
Final Energy/Atom-3.1865 eV |
Corrected Energy-15.9323 eV
-15.9323 eV = -15.9323 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)