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Rb2Ba5Te2

Alexandria ALEX

Alex-ID: agm009691402 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb2Ba5Te2
Alex-ID
agm009691402
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,009.68
ų
Cell a
8.3369
Å
Cell b
8.9583
Å
Cell c
14.0273
Å
α angle
89.96
°
β angle
89.99
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba5Te2
Rb
4.00 · 22.2%
Ba
10.00 · 55.6%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
-0.5747
eV/atom
Corrected total energy
-46.0088
eV
Raw total energy
-46.0088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
20.9985
Total magnetisation
3.8089
μB

Additional Information

Prototype ID

A2B2C5_850_spg14

Decomposition

Rb BaTe Ba

Computed at

2024-04-01 07:22:50

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: agm009691402).

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 agm009691402
data_agm009691402
_cell_length_a     8.33686
_cell_length_b     8.95831
_cell_length_c     14.02733
_cell_angle_alpha  89.96380
_cell_angle_beta   89.98788
_cell_angle_gamma  105.46737
_cell_volume       1009.67697
_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 0.15597 0.91119 0.73773 1.00000
  Rb2 Rb 0.85260 0.08332 0.26076 1.00000
  Rb3 Rb 0.35309 0.08507 0.23775 1.00000
  Rb4 Rb 0.65546 0.90862 0.76037 1.00000
  Ba1 Ba 0.00448 0.99792 0.99919 1.00000
  Ba2 Ba 0.50353 0.99629 0.49900 1.00000
  Ba3 Ba 0.10133 0.44514 0.83403 1.00000
  Ba4 Ba 0.47057 0.73132 0.03951 1.00000
  Ba5 Ba 0.96965 0.73012 0.45930 1.00000
  Ba6 Ba 0.60017 0.44245 0.66298 1.00000
  Ba7 Ba 0.90722 0.54982 0.16424 1.00000
  Ba8 Ba 0.53870 0.26380 0.95868 1.00000
  Ba9 Ba 0.03715 0.26312 0.53926 1.00000
  Ba10 Ba 0.40665 0.55052 0.33466 1.00000
  Te1 Te 0.80313 0.62915 0.91336 1.00000
  Te2 Te 0.30172 0.62799 0.58620 1.00000
  Te3 Te 0.20631 0.36627 0.08548 1.00000
  Te4 Te 0.70512 0.36518 0.41208 1.00000
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