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Rb3TlO2

Alexandria ALEX

Alex-ID: agm005687988 · Space group: P-1 (#2)

Basic Information

Formula
Rb3TlO2
Alex-ID
agm005687988
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.09
ų
Cell a
4.3094
Å
Cell b
6.6169
Å
Cell c
12.9837
Å
α angle
96.05
°
β angle
84.95
°
γ angle
87.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TlO2
Rb
6.00 · 50.0%
Tl
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2003
eV/atom
Corrected total energy
-44.7745
eV
Raw total energy
-41.9653
eV

Electronic Structure

Indirect band gap
1.3833
eV
Direct band gap
1.4398
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2807_spg2

Decomposition

Rb3TlO2

Computed at

2023-08-24 03:39:48.578437

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: agm005687988).

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 agm005687988
data_agm005687988
_cell_length_a     4.30938
_cell_length_b     6.61688
_cell_length_c     12.98372
_cell_angle_alpha  96.04692
_cell_angle_beta   84.95180
_cell_angle_gamma  87.14462
_cell_volume       366.08538
_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
  Rb1 Rb 0.15761 0.99177 0.74946 1.00000
  Rb2 Rb 0.84239 0.00823 0.25054 1.00000
  Rb3 Rb 0.74777 0.71605 0.98815 1.00000
  Rb4 Rb 0.25223 0.28395 0.01185 1.00000
  Rb5 Rb 0.75629 0.77046 0.50112 1.00000
  Rb6 Rb 0.24371 0.22954 0.49888 1.00000
  Tl1 Tl 0.66014 0.42656 0.74057 1.00000
  Tl2 Tl 0.33986 0.57344 0.25943 1.00000
  O1 O 0.78420 0.28499 0.88290 1.00000
  O2 O 0.21581 0.71501 0.11710 1.00000
  O3 O 0.71084 0.14225 0.62612 1.00000
  O4 O 0.28916 0.85775 0.37388 1.00000
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