material

Bi2Te3

ID:

mp-34202

DOI:

10.17188/1206742


Tags: Dibismuth telluride Tellurobismuthite Bismuthium telluride (2/3) 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
Unknown
Formation Energy / Atom
-0.237 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
0.331 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Bi Te
Final Energy/Atom
-3.6759 eV
Corrected Energy
-18.3793 eV
-18.3793 eV = -18.3793 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15753
  • 74348
  • 42546
  • 654934
  • 44983
  • 158366
User remarks:
  • ordering of disordered crystal

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)