material

TlBiTe2

ID:

mp-27438

DOI:

10.17188/1201651


Tags: Bismuth thallium telluride Thallium bismuth telluride (1/1/2) High pressure experimental phase

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
-0.309 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
7.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.468 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

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]
C (mp-48) <0 0 1> <0 0 1> 0.001 163.7
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.002 190.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 163.7
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.003 190.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 345.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.007 236.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.027 345.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.036 127.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.042 218.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.043 127.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.054 218.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.057 272.8
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.061 190.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.066 163.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.081 127.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.089 236.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.091 145.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.096 218.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.103 218.3
AlN (mp-661) <0 0 1> <0 0 1> 0.105 163.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.113 291.0
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.120 190.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.120 109.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.128 127.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.130 291.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.131 291.0
Al (mp-134) <1 1 1> <0 0 1> 0.145 345.6
Mg (mp-153) <0 0 1> <0 0 1> 0.146 163.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.152 90.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.178 218.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.182 127.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.183 127.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.186 272.8
Al (mp-134) <1 1 0> <0 0 1> 0.195 90.9
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.198 309.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.203 145.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.206 127.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.211 345.6
BN (mp-984) <0 0 1> <0 0 1> 0.219 72.8
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.219 309.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.221 163.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.222 218.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.222 163.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.225 327.4
AlN (mp-661) <1 0 0> <0 0 1> 0.229 236.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.229 90.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.232 218.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.239 291.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.257 291.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.266 72.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 15 20 12 -0 -0
15 57 20 -12 0 -0
20 20 37 -0 0 -0
12 -12 -0 23 -0 0
-0 0 0 -0 23 12
-0 -0 -0 0 12 21
Compliance Tensor Sij (10-12Pa-1)
26.7 -6.7 -10.9 -17.5 0 0
-6.7 26.7 -10.9 17.5 0 0
-10.9 -10.9 38.8 0 0 0
-17.5 17.5 0 61.9 0 0
0 0 0 0 61.9 -35
0 0 0 0 -35 66.9
Shear Modulus GV
20 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
2.02
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li4Cr3GaO8 (mp-770277) 0.1890 0.017 4
Li4Cr3GaO8 (mp-770253) 0.1863 0.017 4
Li4AlCr3O8 (mp-769984) 0.1841 0.009 4
Li5Fe(Ni2O5)2 (mp-768013) 0.1716 0.011 4
Li2CoO2F (mp-764063) 0.1006 0.007 4
Te2Au (mp-1662) 0.4035 0.011 2
VO (mp-714885) 0.3899 0.030 2
Bi2Te3 (mp-568390) 0.2290 0.245 2
TlS (mp-998912) 0.3303 0.058 2
In2Se3 (mp-20830) 0.2942 0.522 2
NaLuS2 (mp-9035) 0.0719 0.000 3
NaInSe2 (mp-22473) 0.0195 0.000 3
NaInS2 (mp-20289) 0.0094 0.000 3
KLaTe2 (mp-11739) 0.0820 0.000 3
LiAlO2 (mp-8001) 0.0888 0.016 3
Hg (mp-982872) 0.4393 0.020 1
Te (mp-105) 0.4587 0.042 1
K (mp-998881) 0.4408 0.116 1
P (mp-604573) 0.4591 0.141 1
Te (mp-10654) 0.4638 0.044 1
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: Tl_d Bi Te
Final Energy/Atom
-3.4466 eV
Corrected Energy
-13.7865 eV
-13.7865 eV = -13.7865 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 617200
  • 15412
Submitted by
User remarks:
  • Thallium bismuth telluride (1/1/2)
  • High pressure experimental phase

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)