Tags: High pressure experimental phase Diantimony tritelluride Antimony telluride (2/3) - phase II Diantimony tritelluride - HP

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
Formation Energy / Atom
-0.075 eV

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

Energy Above Hull / Atom
0.055 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.

6.10 g/cm3

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

Decomposes To
Band Gap
0.068 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
C2/m [12]
-C 2y
Point Group
Crystal System

Electronic Structure

Topological data for ICSD ID 185953 from Topological Materials Database
Topological Classification
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

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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%)


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiSCl (mp-23318) 0.6418 0.000 3
Sb2Pb2S5 (mp-504814) 0.6328 0.015 3
Sn2Sb2S5 (mp-17835) 0.6157 0.017 3
BiSeBr (mp-569707) 0.6222 0.009 3
TlSbSe2 (mp-567318) 0.5415 0.000 3
Bi2S3 (mp-22856) 0.7420 0.000 2
MnS2 (mp-1095335) 0.6801 0.302 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

In the present work, the ECAE process was applied to cast p-type Bi2Te3Sb2Te3 compound in a 90 tool. Extrusion temperature, punch speed, number of passes, and route were varied and the microstructur [...]
Stoichiometric quantities of Pb, Sb and Te granules were loaded into a fused silica ampoule and then sealed under a vacuum of approximately 4103Pa to obtain an alloy with overall composition matc [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Sb2Te3.

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Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Final Energy/Atom
-3.6122 eV
Corrected Energy
-36.1222 eV
-36.1222 eV = -36.1222 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 193589
  • 187537
  • 262172
  • 185953
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  • Diantimony 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)