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-0.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.386 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Apply Gaussian smoothing:
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 | 68.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 68.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.000 | 120.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.003 | 68.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.007 | 120.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.010 | 222.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.012 | 274.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.017 | 51.4 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.019 | 222.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.019 | 51.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.025 | 274.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.025 | 154.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.025 | 205.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.028 | 325.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.032 | 68.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.034 | 257.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.035 | 257.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.036 | 325.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.039 | 325.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.046 | 274.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.055 | 274.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.063 | 205.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.067 | 274.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.085 | 137.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.089 | 257.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.089 | 274.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.091 | 222.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.095 | 274.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.097 | 274.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.103 | 274.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.110 | 274.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.116 | 325.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.117 | 274.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.130 | 257.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.131 | 51.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.139 | 137.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.145 | 274.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.148 | 274.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.149 | 274.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.150 | 222.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.160 | 205.7 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.165 | 274.3 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.165 | 274.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.166 | 68.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.166 | 154.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.169 | 51.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.170 | 325.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.172 | 257.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.175 | 274.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.175 | 154.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
55 | 14 | 8 | -4 | 0 | 0 |
14 | 55 | 8 | 4 | 0 | 0 |
8 | 8 | 10 | 0 | 0 | 0 |
-4 | 4 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | -4 |
0 | 0 | 0 | 0 | -4 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.5 | -5.2 | -12.8 | 15 | 0 | 0 |
-5.2 | 22.5 | -12.8 | -15 | 0 | 0 |
-12.8 | -12.8 | 115.8 | 0 | 0 | 0 |
15 | -15 | 0 | 141.7 | 0 | 0 |
0 | 0 | 0 | 0 | 141.7 | 30 |
0 | 0 | 0 | 0 | 30 | 55.2 |
Shear Modulus GV13 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy3.90 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
35.08 | 0.00 | 0.00 |
0.00 | 35.08 | -0.00 |
0.00 | -0.00 | 27.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
117.24 | 0.00 | 0.00 |
0.00 | 117.24 | -0.00 |
0.00 | -0.00 | 35.22 |
Polycrystalline dielectric constant
εpoly∞
32.60
|
Polycrystalline dielectric constant
εpoly
89.90
|
Refractive Index n5.71 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.677 | 36.807 | 2.462 | 6.699 | |||
pack_evans_james | -3.677 | 36.810 | 0.273 | 3.569 | |||
vinet | -3.678 | 36.783 | 2.510 | 5.467 | |||
tait | -3.678 | 36.781 | 0.276 | 5.716 | |||
birch_euler | -3.677 | 36.802 | 0.309 | 0.583 | |||
pourier_tarantola | -3.679 | 36.773 | 0.048 | 2.625 | |||
birch_lagrange | -3.685 | 36.796 | 0.178 | 6.230 | |||
murnaghan | -3.676 | 36.849 | 0.266 | 3.429 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi2PbSe4 (mp-675543) | 0.1591 | 0.000 | 3 |
Sn(BiTe2)2 (mp-38605) | 0.1778 | 0.000 | 3 |
Sb2Te4Pb (mp-31507) | 0.1437 | 0.006 | 3 |
Bi2Te4Pb (mp-676250) | 0.1632 | 0.000 | 3 |
Bi4Te7Pb (mp-23005) | 0.0809 | 0.000 | 3 |
Na3Ni2SbO6 (mp-971678) | 0.3714 | 0.000 | 4 |
Na3Co2SbO6 (mp-561940) | 0.4308 | 0.015 | 4 |
Li2VO2F (mp-763174) | 0.4476 | 0.150 | 4 |
Li2VO2F (mp-763175) | 0.4507 | 0.174 | 4 |
Na3Co2SbO6 (mp-19087) | 0.4021 | 0.000 | 4 |
Bi8Se7 (mp-680214) | 0.1545 | 0.009 | 2 |
In2Te3 (mp-1068510) | 0.1857 | 0.075 | 2 |
BiTe (mp-23224) | 0.1685 | 0.001 | 2 |
Bi4Se3 (mp-27607) | 0.1924 | 0.005 | 2 |
Bi8Te9 (mp-580062) | 0.0720 | 0.001 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4084 | 0.139 | 5 |
Na (mp-999501) | 0.6874 | 0.114 | 1 |
Bi (mp-23152) | 0.6693 | 0.000 | 1 |
Te (mp-570459) | 0.6681 | 0.044 | 1 |
Sb (mp-104) | 0.6727 | 0.000 | 1 |
Explore more synthesis descriptions for materials of composition Bi2Te3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Te |
Final Energy/Atom-3.6761 eV |
Corrected Energy-19.6465 eV
Uncorrected energy = -18.3805 eV
Composition-based energy adjustment (-0.422 eV/atom x 3.0 atoms) = -1.2660 eV
Corrected energy = -19.6465 eV
|
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)