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Tl2GeO3

Alexandria ALEX

Alex-ID: agm005753610 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tl2GeO3
Alex-ID
agm005753610
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
244.09
ų
Cell a
5.1366
Å
Cell b
8.6651
Å
Cell c
8.6651
Å
α angle
140.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2GeO3
Tl
4.00 · 33.3%
Ge
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.5564
eV/atom
Corrected total energy
-67.1254
eV
Raw total energy
-62.9117
eV

Electronic Structure

Indirect band gap
2.4123
eV
Direct band gap
2.5352
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_729_spg36

Decomposition

Tl6Ge2O7 Tl8Ge5O14

Computed at

2023-08-24 01:51:54.158659

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: agm005753610).

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 agm005753610
data_agm005753610
_cell_length_a     5.13659
_cell_length_b     8.66511
_cell_length_c     8.66511
_cell_angle_alpha  140.73669
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.08888
_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 0.52444 0.87085 0.56364 1.00000
  Tl2 Tl 0.02444 0.43636 0.12915 1.00000
  Tl3 Tl 0.52444 0.56364 0.87085 1.00000
  Tl4 Tl 0.02444 0.12915 0.43636 1.00000
  Ge1 Ge 0.04619 0.82032 0.82032 1.00000
  Ge2 Ge 0.54619 0.17968 0.17968 1.00000
  O1 O 0.98285 0.78509 0.59695 1.00000
  O2 O 0.48285 0.40305 0.21491 1.00000
  O3 O 0.98285 0.59695 0.78509 1.00000
  O4 O 0.48285 0.21491 0.40305 1.00000
  O5 O 0.39724 0.89155 0.89155 1.00000
  O6 O 0.89724 0.10845 0.10845 1.00000
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