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Rb2Ba5Tl2

Alexandria ALEX

Alex-ID: agm010032671 · Space group: Cmce (#64)

Basic Information

Formula
Rb2Ba5Tl2
Alex-ID
agm010032671
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,107.83
ų
Cell a
13.0417
Å
Cell b
13.0417
Å
Cell c
9.5529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba5Tl2
Rb
4.00 · 22.2%
Ba
10.00 · 55.6%
Tl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.1522
eV/atom
Corrected total energy
-35.3024
eV
Raw total energy
-35.3024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
21.4614
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ba4Tl Ba2Tl Rb

Computed at

2024-03-31 18:27:56

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: agm010032671).

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 agm010032671
data_agm010032671
_cell_length_a     13.04169
_cell_length_b     13.04169
_cell_length_c     9.55288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.01390
_cell_volume       1107.82811
_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 0.77204 0.22796 0.00000 1.00000
  Rb2 Rb 0.27204 0.72796 0.50000 1.00000
  Rb3 Rb 0.22796 0.77204 0.00000 1.00000
  Rb4 Rb 0.72796 0.27204 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.23916 0.42776 0.16649 1.00000
  Ba4 Ba 0.57224 0.76084 0.83351 1.00000
  Ba5 Ba 0.07224 0.26084 0.66649 1.00000
  Ba6 Ba 0.73916 0.92776 0.33351 1.00000
  Ba7 Ba 0.76084 0.57224 0.83351 1.00000
  Ba8 Ba 0.42776 0.23916 0.16649 1.00000
  Ba9 Ba 0.92776 0.73916 0.33351 1.00000
  Ba10 Ba 0.26084 0.07224 0.66649 1.00000
  Tl1 Tl 0.12759 0.12759 0.37227 1.00000
  Tl2 Tl 0.87241 0.87241 0.62773 1.00000
  Tl3 Tl 0.37241 0.37241 0.87227 1.00000
  Tl4 Tl 0.62759 0.62759 0.12773 1.00000
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