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Rb2TlBiO4

Alexandria ALEX

Alex-ID: agm004764397 · Space group: I-4 (#82)

Basic Information

Formula
Rb2TlBiO4
Alex-ID
agm004764397
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
184.31
ų
Cell a
6.4049
Å
Cell b
6.3929
Å
Cell c
6.3915
Å
α angle
120.19
°
β angle
120.26
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlBiO4
Rb
2.00 · 25.0%
Tl
1.00 · 12.5%
Bi
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.4742
eV/atom
Corrected total energy
-39.8087
eV
Raw total energy
-36.9995
eV

Electronic Structure

Indirect band gap
1.0718
eV
Direct band gap
1.3884
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

RbBiO2 RbTlO2

Computed at

2022-07-19 01:26:50.860644

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: agm004764397).

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 agm004764397
data_agm004764397
_cell_length_a     6.40492
_cell_length_b     6.39295
_cell_length_c     6.39152
_cell_angle_alpha  120.19442
_cell_angle_beta   120.25643
_cell_angle_gamma  89.67858
_cell_volume       184.31107
_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 0.48690 0.98690 0.97381 1.00000
  Rb2 Rb 0.23720 0.23720 0.47440 1.00000
  Tl1 Tl 0.73590 0.73590 0.47181 1.00000
  Bi1 Bi 0.98633 0.48633 0.97267 1.00000
  O1 O 0.69562 0.60885 0.71686 1.00000
  O2 O 0.86087 0.44842 0.22387 1.00000
  O3 O 0.36300 0.77544 0.22386 1.00000
  O4 O 0.02123 0.10802 0.71683 1.00000
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