Tl5(GeO3)2

Alexandria ALEX

Alex-ID: agm005672483 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Tl5(GeO3)2

Alex-ID

agm005672483

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

600.00

Å³

Cell a

7.2929

Cell b

7.2929

Cell c

13.7730

α angle

101.76

β angle

101.76

γ angle

57.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl5(GeO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1155

eV/atom

Formation energy

-1.3510

eV/atom

Corrected total energy

-136.7575

Raw total energy

-128.3300

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.8105

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_128_spg15

Decomposition

Tl6Ge2O7 Tl8Ge5O14 Tl

Computed at

2023-06-20 11:27:08.294919

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: agm005672483).

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 agm005672483
data_agm005672483
_cell_length_a     7.29291
_cell_length_b     7.29291
_cell_length_c     13.77299
_cell_angle_alpha  101.75857
_cell_angle_beta   101.75856
_cell_angle_gamma  57.36324
_cell_volume       600.00176
_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 0.67814 0.21989 0.98123 1.00000
  Tl2 Tl 0.78011 0.32186 0.51877 1.00000
  Tl3 Tl 0.32186 0.78011 0.01877 1.00000
  Tl4 Tl 0.21989 0.67814 0.48123 1.00000
  Tl5 Tl 0.93504 0.75740 0.71102 1.00000
  Tl6 Tl 0.24260 0.06496 0.78898 1.00000
  Tl7 Tl 0.06496 0.24260 0.28898 1.00000
  Tl8 Tl 0.75740 0.93504 0.21102 1.00000
  Tl9 Tl 0.53358 0.46642 0.75000 1.00000
  Tl10 Tl 0.46642 0.53358 0.25000 1.00000
  Ge1 Ge 0.41266 0.04854 0.58495 1.00000
  Ge2 Ge 0.95146 0.58734 0.91505 1.00000
  Ge3 Ge 0.58734 0.95146 0.41505 1.00000
  Ge4 Ge 0.04854 0.41266 0.08495 1.00000
  O1 O 0.17367 0.05501 0.59393 1.00000
  O2 O 0.94499 0.82633 0.90607 1.00000
  O3 O 0.82633 0.94499 0.40607 1.00000
  O4 O 0.05501 0.17367 0.09393 1.00000
  O5 O 0.54106 0.08587 0.70370 1.00000
  O6 O 0.91413 0.45894 0.79630 1.00000
  O7 O 0.45894 0.91413 0.29630 1.00000
  O8 O 0.08587 0.54106 0.20370 1.00000
  O9 O 0.60896 0.79552 0.51091 1.00000
  O10 O 0.20448 0.39104 0.98909 1.00000
  O11 O 0.39104 0.20448 0.48909 1.00000
  O12 O 0.79552 0.60896 0.01091 1.00000

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