Tl5(GeTe3)2

Alexandria ALEX

Alex-ID: agm005647832 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Tl5(GeTe3)2

Alex-ID

agm005647832

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

944.89

Å³

Cell a

4.7550

Cell b

13.1397

Cell c

15.1233

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl5(GeTe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0384

eV/atom

Formation energy

-0.1966

eV/atom

Corrected total energy

-84.9444

Raw total energy

-84.9444

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.5537

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

Tl2GeTe3 Tl3GeTe3

Computed at

2023-06-19 18:27:29.178548

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: agm005647832).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005647832
data_agm005647832
_cell_length_a     4.75501
_cell_length_b     13.13966
_cell_length_c     15.12326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       944.88876
_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
  Tl1 Tl 0.50000 0.32867 0.49260 1.00000
  Tl2 Tl 0.50000 0.67133 0.50740 1.00000
  Tl3 Tl 0.50000 0.82867 0.00740 1.00000
  Tl4 Tl 0.50000 0.17133 0.99260 1.00000
  Tl5 Tl 0.50000 0.57059 0.25025 1.00000
  Tl6 Tl 0.50000 0.42941 0.74975 1.00000
  Tl7 Tl 0.50000 0.07059 0.24975 1.00000
  Tl8 Tl 0.50000 0.92941 0.75025 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.32162 0.28461 1.00000
  Ge2 Ge 0.00000 0.67838 0.71539 1.00000
  Ge3 Ge 0.00000 0.82162 0.21539 1.00000
  Ge4 Ge 0.00000 0.17838 0.78461 1.00000
  Te1 Te 0.00000 0.16511 0.39882 1.00000
  Te2 Te 0.00000 0.83489 0.60118 1.00000
  Te3 Te 0.00000 0.66511 0.10118 1.00000
  Te4 Te 0.00000 0.33489 0.89882 1.00000
  Te5 Te 0.50000 0.31722 0.18805 1.00000
  Te6 Te 0.50000 0.68278 0.81195 1.00000
  Te7 Te 0.50000 0.81722 0.31195 1.00000
  Te8 Te 0.50000 0.18278 0.68805 1.00000
  Te9 Te 0.00000 0.48391 0.39160 1.00000
  Te10 Te 0.00000 0.51609 0.60840 1.00000
  Te11 Te 0.00000 0.98391 0.10840 1.00000
  Te12 Te 0.00000 0.01609 0.89160 1.00000

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