material

Bi2Te3

ID:

mp-568390

DOI:

10.17188/1274403


Tags: High pressure experimental phase Tellurobismuthite (metastable) Bismuth telluride

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
0.014 eV

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

Energy Above Hull / Atom
0.245 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
7.81 g/cm3

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

Decomposes To
Bi2Te3
Band Gap
0.000 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 223.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 223.7
AlN (mp-661) <1 1 1> <0 0 1> 223.7
AlN (mp-661) <0 0 1> <0 0 1> 154.8
AlN (mp-661) <1 0 0> <0 0 1> 258.1
AlN (mp-661) <1 0 1> <0 0 1> 258.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 326.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 206.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 51.6
GaAs (mp-2534) <1 1 1> <0 0 1> 223.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 275.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 275.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 68.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 344.1
KCl (mp-23193) <1 1 1> <0 0 1> 68.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 258.1
InAs (mp-20305) <1 1 0> <0 0 1> 275.3
InAs (mp-20305) <1 1 1> <0 0 1> 68.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 223.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 206.5
LiF (mp-1138) <1 1 1> <0 0 1> 120.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 206.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 275.3
Ag (mp-124) <1 1 1> <0 0 1> 120.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 17.2
BN (mp-984) <0 0 1> <0 0 1> 154.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 223.7
Al (mp-134) <1 0 0> <0 0 1> 240.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 258.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 68.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 120.4
GaN (mp-804) <0 0 1> <0 0 1> 120.4
GaN (mp-804) <1 0 0> <0 0 1> 344.1
GaN (mp-804) <1 0 1> <0 0 1> 326.9
GaN (mp-804) <1 1 0> <0 0 1> 206.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 68.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 264.8
KCl (mp-23193) <1 0 0> <0 0 1> 206.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 309.7
InAs (mp-20305) <1 0 0> <1 0 0> 264.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 240.9
CdS (mp-672) <0 0 1> <0 0 1> 206.5
CdS (mp-672) <1 0 1> <0 0 1> 361.3
Te2W (mp-22693) <0 0 1> <0 0 1> 361.3
Te2W (mp-22693) <0 1 0> <0 0 1> 275.3
MgO (mp-1265) <1 0 0> <0 0 1> 361.3
MgO (mp-1265) <1 1 1> <0 0 1> 120.4
TePb (mp-19717) <1 0 0> <0 0 1> 361.3
TePb (mp-19717) <1 1 1> <0 0 1> 223.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 275.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 48 34 8 0 0
48 32 34 -8 0 0
34 34 61 0 0 0
8 -8 0 21 0 0
0 0 0 0 21 8
0 0 0 0 8 -8
Compliance Tensor Sij (10-12Pa-1)
-10.1 33.6 -13 16.8 0 0
33.6 -10.1 -13 -16.8 0 0
-13 -13 30.8 0 0 0
16.8 -16.8 0 34.7 0 0
0 0 0 0 34.7 33.6
0 0 0 0 33.6 -87.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
-353 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
-173 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
-5.08
Poisson's Ratio
-4.13

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaEuO2 (mp-754392) 0.1874 0.029 3
LiFeO2 (mp-19419) 0.1904 0.345 3
Ba2PCl (mp-27869) 0.1909 0.000 3
LiNiO2 (mp-25592) 0.1864 0.007 3
LiCoO2 (mp-24850) 0.1880 0.000 3
Li4Cr3FeO8 (mp-770224) 0.1811 0.090 4
Li4Cr3GaO8 (mp-770030) 0.1801 0.017 4
Li2CrFeO4 (mp-769992) 0.1811 0.002 4
Li4Cr3FeO8 (mp-769758) 0.1800 0.091 4
Li4Cr3FeO8 (mp-765502) 0.1711 0.088 4
In2Se3 (mp-1068548) 0.2151 0.522 2
VO (mp-714885) 0.2796 0.030 2
RbN (mp-1064529) 0.3027 1.501 2
RbN (mp-1066707) 0.2586 1.501 2
In2Se3 (mp-20830) 0.1963 0.522 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.6043 0.003 5
Hg (mp-982872) 0.3526 0.020 1
Sb (mp-632286) 0.3975 0.066 1
Te (mp-570459) 0.4168 0.041 1
Te (mp-10654) 0.4026 0.044 1
Te (mp-105) 0.3599 0.042 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
-3.4304 eV
Corrected Energy
-17.1520 eV
-17.1520 eV = -17.1520 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20289
Submitted by
User remarks:
  • High pressure experimental phase
  • Tellurobismuthite (metastable)
  • Bismuth telluride

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)