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-0.358 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density7.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2Se3 |
Band Gap1.091 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 1 0> | -0.049 | 260.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | -0.003 | 312.9 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | -0.002 | 260.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | -0.001 | 208.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | -0.000 | 312.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.002 | 52.1 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.004 | 52.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.005 | 312.9 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 0.007 | 312.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.008 | 154.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.008 | 260.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.011 | 312.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.011 | 338.4 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.013 | 154.7 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.017 | 154.7 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 0.017 | 154.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.019 | 154.7 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 0.022 | 154.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.023 | 153.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.023 | 153.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 0.023 | 312.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.027 | 162.1 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.027 | 312.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 0.027 | 154.7 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 0.030 | 154.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.030 | 153.5 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.033 | 154.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.034 | 338.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.035 | 145.0 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.035 | 260.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.036 | 338.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.041 | 260.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.042 | 208.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.044 | 260.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 0.045 | 213.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.048 | 312.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.050 | 153.5 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.052 | 260.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 0.055 | 312.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.056 | 290.1 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.063 | 260.7 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 0.068 | 208.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.069 | 260.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 0.072 | 213.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.072 | 193.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.073 | 48.3 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 0.074 | 156.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.075 | 338.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 0.075 | 284.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.079 | 142.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
48 | 12 | 18 | 0 | 0 | 0 |
12 | 12 | 9 | 0 | 0 | 0 |
18 | 9 | 65 | 0 | 0 | 0 |
0 | 0 | 0 | -4 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.6 | -22.4 | -4.4 | 0 | 0 | 0 |
-22.4 | 108.5 | -9.5 | 0 | 0 | 0 |
-4.4 | -9.5 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | -264.8 | 0 | 0 |
0 | 0 | 0 | 0 | 58.4 | 0 |
0 | 0 | 0 | 0 | 0 | 64.9 |
Shear Modulus GV12 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR12 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy-2.86 |
Poisson's Ratio-0.02 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
19.16 | 0.00 | 0.00 |
0.00 | 11.56 | 0.00 |
0.00 | 0.00 | 18.14 |
Dielectric Tensor εij (total) |
||
---|---|---|
97.97 | 0.00 | 0.00 |
0.00 | 18.76 | 0.00 |
0.00 | 0.00 | 75.21 |
Polycrystalline dielectric constant
εpoly∞
16.29
|
Polycrystalline dielectric constant
εpoly
63.98
|
Refractive Index n4.04 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti(CrS2)2 (mp-676144) | 0.6220 | 0.262 | 3 |
Sb2Pb2S5 (mp-504814) | 0.6042 | 0.015 | 3 |
Li2SbS2 (mp-776356) | 0.5639 | 0.094 | 3 |
Tl3PbBr5 (mp-570753) | 0.6186 | 0.010 | 3 |
Te2AuCl (mp-27490) | 0.5626 | 0.000 | 3 |
NaTiCuS3 (mp-505171) | 0.6886 | 0.000 | 4 |
NaHfCuSe3 (mp-505448) | 0.7397 | 0.000 | 4 |
MgBiSbO5 (mvc-7403) | 0.7029 | 0.110 | 4 |
Sb2S3 (mp-2809) | 0.4579 | 0.000 | 2 |
MgSi2 (mp-1073358) | 0.6179 | 0.178 | 2 |
MgSi2 (mp-1073644) | 0.6201 | 0.164 | 2 |
Sb2Se3 (mp-2160) | 0.3485 | 0.000 | 2 |
Bi2S3 (mp-22856) | 0.3938 | 0.000 | 2 |
Explore more synthesis descriptions for materials of composition Bi2Se3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Se |
Final Energy/Atom-4.0119 eV |
Corrected Energy-80.2372 eV
-80.2372 eV = -80.2372 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)