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Tl2CO3

Alexandria ALEX

Alex-ID: agm005698948 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Tl2CO3
Alex-ID
agm005698948
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
267.96
ų
Cell a
6.0540
Å
Cell b
6.0540
Å
Cell c
8.4041
Å
α angle
105.93
°
β angle
105.93
°
γ angle
103.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CO3
Tl
4.00 · 33.3%
C
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-1.4502
eV/atom
Corrected total energy
-75.0650
eV
Raw total energy
-70.8513
eV

Electronic Structure

Indirect band gap
2.5167
eV
Direct band gap
2.5262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2216_spg69

Decomposition

Tl2CO3

Computed at

2023-08-07 09:33:26.439587

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: agm005698948).

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 agm005698948
data_agm005698948
_cell_length_a     6.05401
_cell_length_b     6.05401
_cell_length_c     8.40409
_cell_angle_alpha  105.92765
_cell_angle_beta   105.92765
_cell_angle_gamma  103.77531
_cell_volume       267.96191
_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 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.73291 0.73291 0.00000 1.00000
  Tl3 Tl 0.75000 0.25000 0.50000 1.00000
  Tl4 Tl 0.26709 0.26709 1.00000 1.00000
  C1 C 0.66379 0.66379 0.32758 1.00000
  C2 C 0.33621 0.33621 0.67242 1.00000
  O1 O 0.49977 0.73620 0.23597 1.00000
  O2 O 0.26380 0.50023 0.76403 1.00000
  O3 O 0.50023 0.26380 0.76403 1.00000
  O4 O 0.73620 0.49977 0.23597 1.00000
  O5 O 0.25102 0.25102 0.50204 1.00000
  O6 O 0.74898 0.74898 0.49796 1.00000
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