material

Bi2Te2Se

ID:

mp-29666

DOI:

10.17188/1204149

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

Tags: Kawazulite Dibismuth selenide ditelluride

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
NM
Formation Energy / Atom
-0.299 eV

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

Energy Above Hull / Atom
0.138 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
Bi2Te3 + Bi2Se3
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 0.140 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 0.006 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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 43512
Submitted by
User remarks:
  • Kawazulite
  • Dibismuth selenide ditelluride

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)