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-0.467 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density5.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn2Se3 |
Band Gap0.152 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 97.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 223.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 321.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 167.0 |
C (mp-48) | <1 1 1> | <1 0 0> | 196.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 97.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 275.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 97.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 139.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 292.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 354.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 321.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 293.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 167.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 349.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 265.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 265.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 275.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 275.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 250.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 204.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 223.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 272.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 223.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 157.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 236.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 275.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 314.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 293.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 204.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 167.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 265.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 293.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 204.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 181.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 181.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 208.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 181.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 196.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 196.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 272.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 208.7 |
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 |
---|---|---|---|
Sb2TeSe2 (mp-8612) | 0.3727 | 0.000 | 3 |
Sb2TeSe2 (mp-571550) | 0.3547 | 0.037 | 3 |
Bi2TeSe2 (mp-31406) | 0.2862 | 0.038 | 3 |
Ge2Sb2Te5 (mp-3534) | 0.3698 | 0.023 | 3 |
Ca(InN)2 (mp-1029479) | 0.3052 | 0.012 | 3 |
CaNiWO6 (mvc-14986) | 0.7112 | 0.303 | 4 |
LiV3(OF3)2 (mp-766156) | 0.7251 | 0.082 | 4 |
NaLa6OsI12 (mp-569905) | 0.6852 | 0.000 | 4 |
LiTi(SeO)2 (mp-1072633) | 0.7001 | 1.437 | 4 |
CeSe2 (mp-1080313) | 0.3707 | 0.064 | 2 |
Bi2Se3 (mp-541837) | 0.3579 | 0.000 | 2 |
CoTe2 (mp-1009641) | 0.3716 | 0.000 | 2 |
Te3As2 (mp-9897) | 0.3672 | 0.009 | 2 |
CeSe2 (mp-1080337) | 0.3722 | 0.058 | 2 |
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-3.6656 eV |
Corrected Energy-18.3282 eV
-18.3282 eV = -18.3282 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)