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-0.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInSe |
Band Gap0.459 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.000 | 274.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.002 | 187.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.004 | 274.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.004 | 101.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.006 | 286.7 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.006 | 57.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.006 | 71.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.007 | 57.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.009 | 57.8 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.012 | 143.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.013 | 286.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.017 | 286.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.021 | 231.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.022 | 231.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.022 | 286.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.023 | 143.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.026 | 57.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.029 | 216.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.030 | 101.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.031 | 274.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.033 | 143.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.034 | 248.3 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.034 | 231.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.036 | 292.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.038 | 292.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.039 | 231.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.044 | 303.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.045 | 57.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.046 | 215.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.047 | 274.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.049 | 231.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.050 | 303.3 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.052 | 215.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.056 | 43.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.059 | 115.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.059 | 286.7 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.065 | 332.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.066 | 101.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.068 | 115.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.069 | 215.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.071 | 101.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.071 | 216.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.072 | 303.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.077 | 332.2 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.077 | 260.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.080 | 215.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.081 | 115.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.082 | 72.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.084 | 274.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.090 | 115.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
55 | 16 | 1 | 0 | 0 | 0 |
16 | 55 | 1 | 0 | 0 | 0 |
1 | 1 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.7 | -5.7 | -3.1 | 0 | 0 | 0 |
-5.7 | 19.7 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 254.9 | 0 | 0 | 0 |
0 | 0 | 0 | 728.8 | 0 | 0 |
0 | 0 | 0 | 0 | 728.8 | 0 |
0 | 0 | 0 | 0 | 0 | 50.9 |
Shear Modulus GV11 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy19.50 |
Poisson's Ratio0.23 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.633 | 31.944 | 2.324 | 7.185 | |||
pack_evans_james | -3.632 | 31.947 | 0.257 | 3.732 | |||
vinet | -3.633 | 31.921 | 2.373 | 5.718 | |||
tait | -3.633 | 31.922 | 0.260 | 5.883 | |||
birch_euler | -3.633 | 31.938 | 0.292 | 0.751 | |||
pourier_tarantola | -3.635 | 31.912 | 0.045 | 2.782 | |||
birch_lagrange | -3.639 | 31.940 | 0.169 | 6.332 | |||
murnaghan | -3.632 | 31.982 | 0.251 | 3.588 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaGeTe (mp-8211) | 0.6071 | 0.010 | 3 |
Mn(InTe2)2 (mp-675577) | 0.5796 | 0.004 | 3 |
Tl2CdTe4 (mp-1025337) | 0.6043 | 0.099 | 3 |
Cd(InSe2)2 (mp-568032) | 0.6106 | 0.004 | 3 |
Zn(InSe2)2 (mp-34169) | 0.6014 | 0.001 | 3 |
LiCoSiO4 (mp-762232) | 0.7049 | 0.089 | 4 |
Cu6Hg3(AsS3)4 (mp-6287) | 0.7221 | 0.002 | 4 |
LiAlVO4 (mp-770103) | 0.7423 | 0.085 | 4 |
LiFeSiO4 (mp-762623) | 0.7136 | 0.063 | 4 |
ZnAgPS4 (mp-558807) | 0.7294 | 0.000 | 4 |
GaSe (mp-568128) | 0.0836 | 0.399 | 2 |
GaSe (mp-568263) | 0.3359 | 0.000 | 2 |
InSe (mp-22691) | 0.0997 | 0.003 | 2 |
GaTe (mp-10009) | 0.3063 | 0.000 | 2 |
InSe (mp-1079260) | 0.1728 | 0.000 | 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-3.6304 eV |
Corrected Energy-29.0430 eV
-29.0430 eV = -29.0430 eV (uncorrected energy)
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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)