material

Bi2Te2Se

ID:

mp-29666

DOI:

10.17188/1204149

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Dibismuth selenide ditelluride Kawazulite

Material Details

Final Magnetic Moment
-0.012 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
-0.299 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
7.10 g/cm3

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

Decomposes To
Stable
Band Gap
0.548 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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 212.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 65.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 114.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 114.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 65.4
BN (mp-984) <0 0 1> <0 0 1> 0.002 16.4
C (mp-48) <0 0 1> <0 0 1> 0.003 147.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.004 196.3
Mg (mp-153) <0 0 1> <0 0 1> 0.005 114.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.014 212.7
BN (mp-984) <1 0 1> <0 0 1> 0.019 180.0
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.020 261.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.022 196.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.031 114.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.032 212.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.033 343.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.037 196.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.038 114.5
AlN (mp-661) <1 0 0> <0 0 1> 0.038 327.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.039 359.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.039 245.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.039 261.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.049 261.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.051 343.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.052 65.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.060 196.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.062 212.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.062 65.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.063 278.1
Al (mp-134) <1 1 1> <0 0 1> 0.070 114.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.073 65.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.077 278.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.083 147.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.085 114.5
C (mp-66) <1 1 1> <0 0 1> 0.085 65.4
CdS (mp-672) <0 0 1> <0 0 1> 0.087 196.3
Ni (mp-23) <1 0 0> <0 0 1> 0.090 261.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.099 310.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.100 196.3
GaAs (mp-2534) <1 1 0> <0 0 1> 0.102 327.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.103 327.2
Ni (mp-23) <1 1 0> <0 0 1> 0.104 261.8
Ge (mp-32) <1 1 0> <0 0 1> 0.113 327.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.114 310.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.116 245.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.118 114.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.140 327.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.151 310.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.153 229.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 14 6 -3 -0 0
14 59 6 3 0 0
6 6 8 -0 0 0
-3 3 -0 5 0 0
-0 0 0 0 5 -3
0 0 0 0 -3 22
Compliance Tensor Sij (10-12Pa-1)
19.6 -4.3 -10.8 13.8 0 0
-4.3 19.6 -10.8 -13.8 0 0
-10.8 -10.8 139.7 0 0 0
13.8 -13.8 0 228.7 0 0
0 0 0 0 228.7 27.5
0 0 0 0 27.5 47.9
Shear Modulus GV
13 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
6.69
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sb2TeSe2 (mp-8612) 0.1655 0.331 3
La2TeI2 (mp-543029) 0.1538 0.000 3
Bi2Te2S (mp-27910) 0.1095 0.000 3
Sb2Te2Se (mp-3525) 0.0676 0.660 3
Ge(Te2As)2 (mp-14790) 0.1540 0.008 3
NaLa6OsI12 (mp-569905) 0.7262 0.000 4
BiSe (mp-27902) 0.3087 0.008 2
PbI2 (mp-672671) 0.2998 0.005 2
Bi2Se3 (mp-541837) 0.2884 0.000 2
Ta2N (mp-10196) 0.3035 0.112 2
Te3As2 (mp-9897) 0.1637 0.011 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Se Te Bi
Final Energy/Atom
-3.8130 eV
Corrected Energy
-19.0650 eV
-19.0650 eV = -19.0650 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43512
Submitted by
User remarks:
  • High pressure experimental phase
  • Dibismuth selenide ditelluride
  • Kawazulite

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)