material

Bi2Te3

ID:

mp-34202

DOI:

10.17188/1206742


Tags: Tellurobismuthite Bismuth telluride (2/3) Bismuthium telluride (2/3) Bismuth telluride High pressure experimental phase Dibismuth telluride Dibismuth tritelluride

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.231 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
7.47 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.534 eV

In 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.

Space Group

Hermann Mauguin
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
13 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
3.90
Poisson's Ratio
0.21

Equations of State

Reference:
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
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Bi2PbSe4 (mp-675543) 0.1591 0.001 3
Sn(BiTe2)2 (mp-38605) 0.1778 0.000 3
Sb2Te4Pb (mp-31507) 0.1437 0.736 3
Bi2Te4Pb (mp-676250) 0.1632 0.001 3
Bi4Te7Pb (mp-23005) 0.0809 0.000 3
Na3Ni2SbO6 (mp-971678) 0.3714 0.000 4
Na3Co2SbO6 (mp-561940) 0.4308 0.098 4
Li2VO2F (mp-763174) 0.4476 0.096 4
Li2VO2F (mp-763175) 0.4507 0.095 4
Na3Co2SbO6 (mp-19087) 0.4021 0.000 4
Bi8Se7 (mp-680214) 0.1545 0.011 2
In2Te3 (mp-1068510) 0.1857 0.072 2
BiTe (mp-23224) 0.1685 0.002 2
Bi4Se3 (mp-27607) 0.1924 0.011 2
Bi8Te9 (mp-580062) 0.0720 0.000 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.4084 0.003 5
Na (mp-999501) 0.6874 0.129 1
Bi (mp-23152) 0.6693 0.000 1
Te (mp-570459) 0.6681 0.041 1
Sb (mp-104) 0.6727 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Bi2Te3/Polythiophene (PTH) thermoelectric bulk composite materials were prepared by a two-step method. Firstly, Bi2Te3 and PTH nanopowders were prepared by hydrothermal synthesis and chemical oxidativ [...]
Stoichiometric amounts of Bi, Te and In were weighed out in order to attain a composition of (Bi1xInx)2Te3 with x=0.175 (7at.% In). The starting elements were placed in amorphous silica ampoules a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Bi2Te3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Bi Te
Final Energy/Atom
-3.6756 eV
Corrected Energy
-18.3779 eV
-18.3779 eV = -18.3779 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 193337
  • 193335
  • 193339
  • 193333
  • 193332
  • 193336
  • 193340
  • 193338
  • 193331
  • 193330
  • 193334
  • 158366
  • 617174
  • 44983
  • 15753
  • 658764
  • 184631
  • 617192
  • 42546
  • 654934
  • 74348
  • 617182
  • 617187
User remarks:
  • High pressure experimental phase
  • Dibismuth tritelluride

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)