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Rb2TlO

Alexandria ALEX

Alex-ID: agm005697445 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb2TlO
Alex-ID
agm005697445
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
644.10
ų
Cell a
5.7376
Å
Cell b
8.7670
Å
Cell c
12.8081
Å
α angle
88.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlO
Rb
8.00 · 50.0%
Tl
4.00 · 25.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.8773
eV/atom
Corrected total energy
-51.0751
eV
Raw total energy
-48.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.9984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9480_spg11

Decomposition

Rb3TlO2 Rb3O Rb8Tl11

Computed at

2023-07-13 11:30:27.344228

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: agm005697445).

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 agm005697445
data_agm005697445
_cell_length_a     5.73761
_cell_length_b     8.76701
_cell_length_c     12.80813
_cell_angle_alpha  88.70170
_cell_angle_beta   89.99995
_cell_angle_gamma  89.99996
_cell_volume       644.10444
_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 0.74994 0.88414 0.86955 1.00000
  Rb2 Rb 0.25006 0.11586 0.13045 1.00000
  Rb3 Rb 0.24994 0.61586 0.63045 1.00000
  Rb4 Rb 0.75006 0.38414 0.36955 1.00000
  Rb5 Rb 0.75006 0.38775 0.96652 1.00000
  Rb6 Rb 0.24994 0.61225 0.03348 1.00000
  Rb7 Rb 0.25006 0.11225 0.53348 1.00000
  Rb8 Rb 0.74994 0.88775 0.46652 1.00000
  Tl1 Tl 0.24996 0.70927 0.31662 1.00000
  Tl2 Tl 0.75004 0.29073 0.68338 1.00000
  Tl3 Tl 0.74996 0.79073 0.18338 1.00000
  Tl4 Tl 0.25004 0.20927 0.81662 1.00000
  O1 O 0.75008 0.18783 0.52903 1.00000
  O2 O 0.24992 0.81217 0.47097 1.00000
  O3 O 0.25008 0.31217 0.97097 1.00000
  O4 O 0.74992 0.68783 0.02903 1.00000
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