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TmTl3Bi3Te8

Alexandria ALEX

Alex-ID: agm004699232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TmTl3Bi3Te8
Alex-ID
agm004699232
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
553.67
ų
Cell a
9.0153
Å
Cell b
9.0062
Å
Cell c
9.4308
Å
α angle
118.44
°
β angle
89.98
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTl3Bi3Te8
Tm
1.00 · 6.7%
Tl
3.00 · 20.0%
Bi
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-54.9469
eV
Raw total energy
-54.9469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

TlBiTe2 Te TmTlTe2 Bi2Te3

Computed at

2023-02-24 11:02:15.031272

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004699232).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004699232
data_agm004699232
_cell_length_a     9.01525
_cell_length_b     9.00618
_cell_length_c     9.43078
_cell_angle_alpha  118.43767
_cell_angle_beta   89.98215
_cell_angle_gamma  120.03554
_cell_volume       553.67054
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.25726 0.51425 0.27108 1.00000
  Te2 Te 0.74274 0.48575 0.72892 1.00000
  Te3 Te 0.76348 0.52670 0.27693 1.00000
  Te4 Te 0.23652 0.47330 0.72307 1.00000
  Te5 Te 0.76343 0.01396 0.27702 1.00000
  Te6 Te 0.23657 0.98604 0.72298 1.00000
  Te7 Te 0.25059 0.01392 0.27707 1.00000
  Te8 Te 0.74941 0.98608 0.72293 1.00000
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