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RbBaTl

Alexandria ALEX

Alex-ID: agm005686022 · Space group: Cmcm (#63)

Basic Information

Formula
RbBaTl
Alex-ID
agm005686022
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
337.66
ų
Cell a
5.3858
Å
Cell b
4.5790
Å
Cell c
13.8818
Å
α angle
99.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBaTl
Rb
2.00 · 33.3%
Ba
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.2224
eV/atom
Corrected total energy
-11.8474
eV
Raw total energy
-11.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
3.7449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7838_spg11

Decomposition

BaTl Rb

Computed at

2023-06-18 06:58:55.110372

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: agm005686022).

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 agm005686022
data_agm005686022
_cell_length_a     5.38585
_cell_length_b     4.57899
_cell_length_c     13.88175
_cell_angle_alpha  99.49307
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.65958
_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 0.25000 0.31436 0.62873 1.00000
  Rb2 Rb 0.75000 0.68564 0.37127 1.00000
  Ba1 Ba 0.25000 0.06812 0.13624 1.00000
  Ba2 Ba 0.75000 0.93188 0.86376 1.00000
  Tl1 Tl 0.25000 0.46200 0.92401 1.00000
  Tl2 Tl 0.75000 0.53800 0.07599 1.00000
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