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Rb5TlO

Alexandria ALEX

Alex-ID: agm005752610 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb5TlO
Alex-ID
agm005752610
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
727.33
ų
Cell a
8.9152
Å
Cell b
8.9152
Å
Cell c
11.7143
Å
α angle
70.88
°
β angle
70.88
°
γ angle
57.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5TlO
Rb
10.00 · 71.4%
Tl
2.00 · 14.3%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.4898
eV/atom
Corrected total energy
-31.1817
eV
Raw total energy
-29.7771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.5920
Total magnetisation
2.5942
μB

Additional Information

Prototype ID

ABC5_422_spg15

Decomposition

Rb9O2 Rb3O Rb8Tl11

Computed at

2023-07-17 17:25:28.965851

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: agm005752610).

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 agm005752610
data_agm005752610
_cell_length_a     8.91522
_cell_length_b     8.91522
_cell_length_c     11.71428
_cell_angle_alpha  70.87581
_cell_angle_beta   70.87581
_cell_angle_gamma  57.36248
_cell_volume       727.32677
_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 0.36073 0.90007 0.93309 1.00000
  Rb2 Rb 0.36369 0.88982 0.43817 1.00000
  Rb3 Rb 0.90007 0.36073 0.43309 1.00000
  Rb4 Rb 0.99688 0.00312 0.75000 1.00000
  Rb5 Rb 0.11018 0.63631 0.06183 1.00000
  Rb6 Rb 0.88982 0.36369 0.93817 1.00000
  Rb7 Rb 0.00312 0.99688 0.25000 1.00000
  Rb8 Rb 0.09993 0.63927 0.56691 1.00000
  Rb9 Rb 0.63631 0.11018 0.56183 1.00000
  Rb10 Rb 0.63927 0.09993 0.06691 1.00000
  Tl1 Tl 0.50068 0.49932 0.75000 1.00000
  Tl2 Tl 0.49932 0.50068 0.25000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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