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-0.474 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInSe |
Band Gap1.076 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 237.8 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 137.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 151.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 145.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 281.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 229.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 294.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 173.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 237.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 173.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 238.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 86.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 281.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 346.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 325.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 221.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 321.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 307.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 225.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 281.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 173.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 237.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 173.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 183.8 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 237.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 46.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 225.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 48.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 151.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 65.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 297.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 237.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 86.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 48.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 307.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 151.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 151.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 281.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 173.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 151.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 242.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 5 | 12 | 0 | -8 | 0 |
5 | 51 | 6 | 0 | -6 | 0 |
12 | 6 | 9 | 0 | -7 | 0 |
0 | 0 | 0 | 5 | 0 | -6 |
-8 | -6 | -7 | 0 | 10 | 0 |
0 | 0 | 0 | -6 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.1 | 1.1 | -43.5 | 0 | -13.4 | 0 |
1.1 | 21.4 | -13.5 | 0 | 3.4 | 0 |
-43.5 | -13.5 | 388.1 | 0 | 239.5 | 0 |
0 | 0 | 0 | 637.1 | 0 | 354.4 |
-13.4 | 3.4 | 239.5 | 0 | 263.2 | 0 |
0 | 0 | 0 | 354.4 | 0 | 287.3 |
Shear Modulus GV12 GPa |
Bulk Modulus KV18 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy21.52 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2TeO3 (mp-865750) | 0.7100 | 0.006 | 3 |
ZnSnO2 (mvc-2430) | 0.5198 | 0.199 | 3 |
Mg(AgO2)2 (mvc-5984) | 0.7215 | 0.103 | 3 |
Ag3SbS3 (mp-4515) | 0.6274 | 0.001 | 3 |
K2Zn3O4 (mp-28371) | 0.7202 | 0.000 | 3 |
GaSe (mp-568128) | 0.5473 | 0.399 | 2 |
InSe (mp-22691) | 0.6544 | 0.003 | 2 |
LiP5 (mp-2412) | 0.5903 | 0.014 | 2 |
InS (mp-19795) | 0.6570 | 0.000 | 2 |
InSe (mp-20485) | 0.5994 | 0.003 | 2 |
Explore more synthesis descriptions for materials of composition InSe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Se |
Final Energy/Atom-3.5974 eV |
Corrected Energy-14.3894 eV
-14.3894 eV = -14.3894 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)